3-Amino-5-mercapto-1,2,4-triazole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    16691-43-3

    Molecular formula
    C2H4N4S

    SMILES
    C1(=NC(=S)NN1)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 69.1%
    Burnt 24.44%
    Cooked 21.93%
    Roasted 21.39%
    Meaty 21.38%
    Nutty 20.67%
    Pungent 20.24%
    Sulfurous 19.5%
    Savory 17.54%
    Bitter 16.4%

     

    Flavor
    Bitter 67.6%
    Odorless 35.37%
    Nutty 31.53%
    Roasted 22.95%
    Bread crust 21.73%
    Sulfur 21.1%
    Formyl 20.46%
    Rotten 20.27%
    Roasted peanuts 20.24%
    Taco 20.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    7.73 (neutral)

    Molecular weight
    116.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    452°C

    Flash point

    • 208.13 ˚C est.

  • Synonyms

    • 3-Amino-5-mercapto-1,2,4-triazole
    • 16691-43-3
    • 3-Amino-1,2,4-triazole-5-thiol
    • 5-Amino-4H-1,2,4-Triazole-3-Thiol
    • 3-Imino-5-thiourazole
    • s-Triazole-3-thiol, 5-amino-
    • 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-
    • 5-amino-1,2-dihydro-3H-1,2,4-triazole-3-thione
    • 1,2,4-Triazolidine-3-thione, 5-imino-
    • DTXSID7044849
    • 353F2D8L1Z
    • NSC-34807
    • NSC-145149
    • DTXCID5024849
    • RefChem:531934
    • 240-735-6
    • Iminothiourazole
    • 3-amino-1H-1,2,4-triazole-5-thiol
    • 5-amino-1,2-dihydro-1,2,4-triazole-3-thione
    • ENT 61388
    • MFCD00005231
    • 5-amino-1H-1,2,4-triazole-3-thiol
    • 5-amino-3-mercapto-1,2,4-triazole
    • 3-amino-5-mercapto-s-triazole
    • 3-Mercapto-5-amino-1,2,4-triazole
    • 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thione
    • 3-Amino-5-mercapto-1,4-triazole
    • 1,4-Triazolidine-3-thione, 5-imino-
    • 3H-1,4-Triazole-3-thione, 5-amino-1,2-dihydro-
    • EINECS 240-735-6
    • NSC 145149
    • 1,2-Triazolidine-3-thione, 5-imino-
    • UNII-353F2D8L1Z
    • AI3-61388
    • 1,2-Dihydro-5-amino-3H-1,2,4-triazole-3-thione
    • 5-Amino-1,2-dihydro-3H,1,2,4-triazole-3-thione
    • 3-Amino-4H-1,2,4-triazole-5-thiol
    • 3-amino-5-mercapto-1H-1,2,4-triazole
    • SCHEMBL94802
    • SCHEMBL100996
    • SCHEMBL579982
    • 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-amino-
    • SCHEMBL2374075
    • SCHEMBL2468144
    • SCHEMBL2643878
    • SCHEMBL6808828
    • CHEMBL3187666
    • SCHEMBL11413174
    • Amino-1,2,4-triazole-3-thiol
    • BB_SC-05132
    • CS-B1269
    • NSC34807
    • Tox21_301609
    • BBL004942
    • MFCD00755416
    • NSC145149
    • SBB028195
    • STK803268
    • AKOS000119697
    • AKOS000276288
    • AKOS000813709
    • AKOS001051876
    • AKOS002350449
    • 5-amino-3-mercapto-1,2,4--triazole
    • 5-imino-1,2,4-triazolidine-3-thione
    • BS-3747
    • FA10090
    • 5-amino-4H-[1,2,4]triazole-3-thiol
    • NCGC00256233-01
    • AC-16289
    • BP-10581
    • PD148022
    • SY048622
    • 3-THIO-5-AMINO-1,2,4-TRIAZOLE
    • 5-amino-3-mercapto-4H-[1,2,4]triazole
    • 3-Amino-1,2,4-triazole-5-thiol, 95%
    • CAS-16691-43-3
    • DB-022241
    • A1455
    • NS00025461
    • ST50115975
    • 2-AMINO-5-MERCAPTO-1,3,4-TRIAZOLE
    • 5-MERCAPTO-3-AMINO-1,2,4-TRIAZOLE
    • VU0607279-1
    • 91A433
    • EN300-260497
    • 4H-3-AMINO-5-MERCAPTO-1,2,4-TRIAZOLE
    • 5-AMINO-1H-(1,2,4)TRIAZOLE-3-THIOL
    • 5-azanyl-1,2-dihydro-1,2,4-triazole-3-thione
    • 5-Amino-4H-1,2,4-triazol-3-yl hydrosulfide #
    • 691A433
    • A810790
    • F003430
    • 5-amino-3,4-dihydro-2h-1,2,4-triazole-3-thione
    • 5-amino-1,2-dihydro-3h-1,2,4-tri-azole-3-thione
    • Q26841259
    • Z56913172
    • F3250-0579
    • F9995-0407
    • 3-Imino-5-thiourazole; 5-Amino-4H-1,2,4-triazole-3-thiol
    • 16691-43-3

  • Applications

    3-Amino-5-mercapto-1,2,4-triazole is typically used as an intermediate in the synthesis of 1,2,4-triazole-based heterocycles, enabling its use across several industrial sectors. In the pharmaceutical and agrochemical industries, it serves as a building block for candidate compounds and derivatives. In dye and pigment chemistry, its triazole framework supports the development of colorants. In polymer and materials science, it provides a versatile building block for functionalized polymers and crosslinkable formulations. In coatings and inks, the thiol and azole functionalities can aid surface adhesion and film formation, while in coordination chemistry it can act as a ligand to form metal complexes for catalysis or functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.82
    methanol 8.68
    isopropanol 3.63
    water 4.12
    ethyl acetate 2.49
    n-propanol 3.78
    acetone 8.23
    n-butanol 2.71
    acetonitrile 2.65
    DMF 67.32
    toluene 0.4
    isobutanol 2.57
    1,4-dioxane 9.08
    methyl acetate 3.99
    THF 14.05
    2-butanone 4.32
    n-pentanol 2.01
    sec-butanol 2.69
    n-hexane 0.06
    ethylene glycol 9.32
    NMP 41.95
    cyclohexane 0.06
    DMSO 76.96
    n-butyl acetate 2.72
    n-octanol 1.13
    chloroform 0.52
    n-propyl acetate 2.15
    acetic acid 10.5
    dichloromethane 0.64
    cyclohexanone 4.95
    propylene glycol 8.72
    isopropyl acetate 1.84
    DMAc 55.86
    2-ethoxyethanol 12.08
    isopentanol 2.41
    n-heptane 0.13
    ethyl formate 4.71
    1,2-dichloroethane 0.7
    n-hexanol 1.65
    2-methoxyethanol 24.02
    isobutyl acetate 1.36
    tetrachloromethane 0.2
    n-pentyl acetate 2.27
    transcutol 12.02
    n-heptanol 1.46
    ethylbenzene 0.18
    MIBK 2.13
    2-propoxyethanol 10.74
    tert-butanol 3.85
    MTBE 1.75
    2-butoxyethanol 7.47
    propionic acid 5.05
    o-xylene 0.42
    formic acid 15.56
    diethyl ether 1.47
    m-xylene 0.35
    p-xylene 0.33
    chlorobenzene 0.35
    dimethyl carbonate 5.3
    n-octane 0.06
    formamide 16.74
    cyclopentanone 9.79
    2-pentanone 2.93
    anisole 1.43
    cyclopentyl methyl ether 2.73
    gamma-butyrolactone 12.96
    1-methoxy-2-propanol 15.11
    pyridine 3.34
    3-pentanone 2.18
    furfural 16.64
    n-dodecane 0.05
    diethylene glycol 16.15
    diisopropyl ether 0.45
    tert-amyl alcohol 3.05
    acetylacetone 5.46
    n-hexadecane 0.06
    acetophenone 2.33
    methyl propionate 4.04
    isopentyl acetate 2.64
    trichloroethylene 1.11
    n-nonanol 1.15
    cyclohexanol 1.62
    benzyl alcohol 2.37
    2-ethylhexanol 1.11
    isooctanol 1.27
    dipropyl ether 1.41
    1,2-dichlorobenzene 0.41
    ethyl lactate 4.34
    propylene carbonate 7.18
    n-methylformamide 16.38
    2-pentanol 1.47
    n-pentane 0.07
    1-propoxy-2-propanol 7.37
    1-methoxy-2-propyl acetate 5.38
    2-(2-methoxypropoxy) propanol 7.98
    mesitylene 0.26
    ε-caprolactone 5.98
    p-cymene 0.38
    epichlorohydrin 8.42
    1,1,1-trichloroethane 0.44
    2-aminoethanol 9.38
    morpholine-4-carbaldehyde 34.07
    sulfolane 25.28
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 4.68
    n-hexyl acetate 2.17
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 8.77
    sec-butyl acetate 1.24
    tert-butyl acetate 2.13
    decalin 0.05
    glycerin 19.43
    diglyme 15.37
    acrylic acid 7.0
    isopropyl myristate 1.02
    n-butyric acid 4.84
    acetyl acetate 2.06
    di(2-ethylhexyl) phthalate 2.55
    ethyl propionate 1.89
    nitromethane 18.2
    1,2-diethoxyethane 3.37
    benzonitrile 1.67
    trioctyl phosphate 1.82
    1-bromopropane 0.36
    gamma-valerolactone 21.41
    n-decanol 0.9
    triethyl phosphate 2.15
    4-methyl-2-pentanol 1.04
    propionitrile 1.94
    vinylene carbonate 6.12
    1,1,2-trichlorotrifluoroethane 13.17
    DMS 2.99
    cumene 0.19
    2-octanol 0.93
    2-hexanone 2.13
    octyl acetate 1.61
    limonene 0.54
    1,2-dimethoxyethane 16.64
    ethyl orthosilicate 1.84
    tributyl phosphate 1.86
    diacetone alcohol 5.98
    N,N-dimethylaniline 1.47
    acrylonitrile 3.15
    aniline 1.56
    1,3-propanediol 9.53
    bromobenzene 0.21
    dibromomethane 0.38
    1,1,2,2-tetrachloroethane 1.28
    2-methyl-cyclohexyl acetate 2.19
    tetrabutyl urea 3.15
    diisobutyl methanol 0.85
    2-phenylethanol 2.33
    styrene 0.21
    dioctyl adipate 2.28
    dimethyl sulfate 13.65
    ethyl butyrate 2.34
    methyl lactate 9.16
    butyl lactate 4.11
    diethyl carbonate 2.14
    propanediol butyl ether 7.04
    triethyl orthoformate 2.48
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 4.36
    morpholine 11.46
    tert-butylamine 1.29
    n-dodecanol 0.69
    dimethoxymethane 17.91
    ethylene carbonate 4.9
    cyrene 10.96
    2-ethoxyethyl acetate 4.37
    2-ethylhexyl acetate 1.89
    1,2,4-trichlorobenzene 0.75
    4-methylpyridine 3.0
    dibutyl ether 0.83
    2,6-dimethyl-4-heptanol 0.85
    DEF 7.01
    dimethyl isosorbide 11.29
    tetrachloroethylene 0.79
    eugenol 6.01
    triacetin 3.72
    span 80 5.35
    1,4-butanediol 5.44
    1,1-dichloroethane 0.46
    2-methyl-1-pentanol 1.7
    methyl formate 13.62
    2-methyl-1-butanol 2.36
    n-decane 0.08
    butyronitrile 1.88
    3,7-dimethyl-1-octanol 1.15
    1-chlorooctane 0.24
    1-chlorotetradecane 0.14
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.05
    cyclooctane 0.03
    cyclopentanol 3.55
    tetrahydropyran 2.6
    tert-amyl methyl ether 1.66
    2,5,8-trioxanonane 13.17
    1-hexene 0.19
    2-isopropoxyethanol 6.82
    2,2,2-trifluoroethanol 7.27
    methyl butyrate 2.97

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction