2-(((3-(2,3-Dimethoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)pyridine

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  • Identifiers

    CAS number
    902136-79-2

    Molecular formula
    C16H16N4O2S

    SMILES
    COC1=CC=CC(=C1OC)C2=NC(=NN2)SCC3=CC=CC=N3

    Safety labels

  • Odor profile

    Fragrance
    Roasted 58.39%
    Nutty 43.66%
    Meaty 41.83%
    Earthy 39.2%
    Burnt 33.98%
    Coffee 28.39%
    Sweet 28.25%
    Cooked 28.18%
    Savory 27.54%
    Hazelnut 25.9%

     

    Flavor
    Bitter 71.23%
    Roasted 31.55%
    Earthy 23.92%
    Carrot 21.73%
    Scallion 21.55%
    Bread crust 20.73%
    Cereal 20.47%
    Soybean 20.41%
    Taco 20.33%
    Syrup 20.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.66 (neutral)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    646°C

    Flash point

    • 249.49 ˚C est.

    Solubility expt.

    • Soluble in phosphate buffer, pH 7.1 (0.30 mM)
    • Soluble (in ethanol)

  • Synonyms

    • Fema No. 4798
    • 3YP851XX20
    • UNII-3YP851XX20
    • 902136-79-2
    • 2-((5-(2,3-Dimethoxyphenyl)-2H-1,2,4-triazol-3-ylthio)methyl)pyridine
    • 2-(((3-(2,3-Dimethoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)pyridine
    • RefChem:83622
    • SCHEMBL6015585
    • SCHEMBL14777246
    • SCHEMBL31644617
    • 902136-79-2

  • Applications

    2-(((3-(2,3-Dimethoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)pyridine (CAS 902136-79-2) serves primarily as a synthetic building block in chemical research. In pharmaceutical development, it is used as an intermediate for assembling triazole-containing heterocycles relevant to medicinal chemistry and SAR studies. In agrochemical discovery, the scaffold may be explored as a precursor to fungicidal or other bioactive heterocycles. In catalysis and materials science, the thioether-triazole framework can function as a ligand or functional handle for metal-catalyzed processes and as a component in functionalized polymers or coatings. It may also act as a reactive intermediate for further derivatization to tailor physicochemical properties in specialty coatings, adhesives, or electronic materials, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.95
    methanol 12.85
    isopropanol 6.77
    water 0.24
    ethyl acetate 28.63
    n-propanol 10.49
    acetone 44.68
    n-butanol 10.69
    acetonitrile 27.56
    DMF 105.76
    toluene 5.95
    isobutanol 9.54
    1,4-dioxane 23.88
    methyl acetate 33.92
    THF 97.47
    2-butanone 40.66
    n-pentanol 11.97
    sec-butanol 10.34
    n-hexane 0.46
    ethylene glycol 12.27
    NMP 98.85
    cyclohexane 0.96
    DMSO 154.87
    n-butyl acetate 16.31
    n-octanol 4.3
    chloroform 68.46
    n-propyl acetate 22.0
    acetic acid 54.32
    dichloromethane 103.3
    cyclohexanone 64.16
    propylene glycol 8.92
    isopropyl acetate 16.32
    DMAc 168.68
    2-ethoxyethanol 43.72
    isopentanol 11.53
    n-heptane 0.93
    ethyl formate 26.34
    1,2-dichloroethane 58.51
    n-hexanol 9.07
    2-methoxyethanol 56.98
    isobutyl acetate 13.37
    tetrachloromethane 7.77
    n-pentyl acetate 14.41
    transcutol 55.54
    n-heptanol 6.7
    ethylbenzene 4.07
    MIBK 17.13
    2-propoxyethanol 32.72
    tert-butanol 9.23
    MTBE 8.09
    2-butoxyethanol 22.37
    propionic acid 26.48
    o-xylene 4.95
    formic acid 38.25
    diethyl ether 10.22
    m-xylene 4.52
    p-xylene 6.09
    chlorobenzene 17.98
    dimethyl carbonate 33.53
    n-octane 0.52
    formamide 66.1
    cyclopentanone 92.5
    2-pentanone 28.24
    anisole 12.54
    cyclopentyl methyl ether 23.88
    gamma-butyrolactone 98.95
    1-methoxy-2-propanol 32.5
    pyridine 38.11
    3-pentanone 28.84
    furfural 87.84
    n-dodecane 0.5
    diethylene glycol 40.23
    diisopropyl ether 3.01
    tert-amyl alcohol 12.68
    acetylacetone 43.78
    n-hexadecane 0.57
    acetophenone 24.72
    methyl propionate 35.44
    isopentyl acetate 15.79
    trichloroethylene 123.37
    n-nonanol 5.09
    cyclohexanol 15.13
    benzyl alcohol 19.66
    2-ethylhexanol 7.47
    isooctanol 6.42
    dipropyl ether 8.51
    1,2-dichlorobenzene 20.38
    ethyl lactate 20.63
    propylene carbonate 48.08
    n-methylformamide 44.87
    2-pentanol 7.66
    n-pentane 0.55
    1-propoxy-2-propanol 20.71
    1-methoxy-2-propyl acetate 26.0
    2-(2-methoxypropoxy) propanol 24.26
    mesitylene 2.83
    ε-caprolactone 49.12
    p-cymene 4.65
    epichlorohydrin 115.37
    1,1,1-trichloroethane 31.97
    2-aminoethanol 13.45
    morpholine-4-carbaldehyde 77.73
    sulfolane 125.07
    2,2,4-trimethylpentane 0.62
    2-methyltetrahydrofuran 36.19
    n-hexyl acetate 12.93
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 27.22
    sec-butyl acetate 13.69
    tert-butyl acetate 15.68
    decalin 0.74
    glycerin 29.9
    diglyme 55.73
    acrylic acid 36.42
    isopropyl myristate 6.83
    n-butyric acid 29.06
    acetyl acetate 23.57
    di(2-ethylhexyl) phthalate 11.22
    ethyl propionate 21.41
    nitromethane 117.59
    1,2-diethoxyethane 17.45
    benzonitrile 23.76
    trioctyl phosphate 7.84
    1-bromopropane 15.23
    gamma-valerolactone 99.31
    n-decanol 4.28
    triethyl phosphate 15.07
    4-methyl-2-pentanol 5.69
    propionitrile 23.3
    vinylene carbonate 49.65
    1,1,2-trichlorotrifluoroethane 100.09
    DMS 24.49
    cumene 3.49
    2-octanol 4.47
    2-hexanone 23.18
    octyl acetate 9.28
    limonene 6.56
    1,2-dimethoxyethane 50.42
    ethyl orthosilicate 13.15
    tributyl phosphate 9.85
    diacetone alcohol 26.78
    N,N-dimethylaniline 11.18
    acrylonitrile 37.72
    aniline 15.61
    1,3-propanediol 20.38
    bromobenzene 16.11
    dibromomethane 45.25
    1,1,2,2-tetrachloroethane 76.26
    2-methyl-cyclohexyl acetate 15.87
    tetrabutyl urea 14.24
    diisobutyl methanol 4.9
    2-phenylethanol 16.85
    styrene 4.99
    dioctyl adipate 13.44
    dimethyl sulfate 69.26
    ethyl butyrate 17.27
    methyl lactate 33.09
    butyl lactate 16.56
    diethyl carbonate 15.85
    propanediol butyl ether 15.04
    triethyl orthoformate 14.45
    p-tert-butyltoluene 3.9
    methyl 4-tert-butylbenzoate 22.53
    morpholine 35.93
    tert-butylamine 4.21
    n-dodecanol 3.56
    dimethoxymethane 57.98
    ethylene carbonate 39.41
    cyrene 39.96
    2-ethoxyethyl acetate 25.88
    2-ethylhexyl acetate 12.94
    1,2,4-trichlorobenzene 27.4
    4-methylpyridine 27.99
    dibutyl ether 6.25
    2,6-dimethyl-4-heptanol 4.9
    DEF 42.22
    dimethyl isosorbide 43.09
    tetrachloroethylene 49.6
    eugenol 24.7
    triacetin 24.44
    span 80 17.11
    1,4-butanediol 13.32
    1,1-dichloroethane 30.87
    2-methyl-1-pentanol 12.72
    methyl formate 44.0
    2-methyl-1-butanol 12.16
    n-decane 0.7
    butyronitrile 18.82
    3,7-dimethyl-1-octanol 5.34
    1-chlorooctane 3.36
    1-chlorotetradecane 1.79
    n-nonane 0.57
    undecane 0.58
    tert-butylcyclohexane 0.56
    cyclooctane 0.41
    cyclopentanol 19.48
    tetrahydropyran 22.41
    tert-amyl methyl ether 9.84
    2,5,8-trioxanonane 41.33
    1-hexene 2.45
    2-isopropoxyethanol 26.74
    2,2,2-trifluoroethanol 43.13
    methyl butyrate 28.5

    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