1H-Tetrazole

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  • Identifiers

    CAS number
    288-94-8

    Molecular formula
    CH2N4

    SMILES
    C1=NNN=N1

    Safety labels

    Explosive
    Explosive

    Oxidizer
    Oxidizer

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 65.91%
    Musty 47.77%
    Roasted 47.63%
    Burnt 41.92%
    Earthy 32.08%
    Fishy 32.07%
    Sweet 30.9%
    Meaty 29.05%
    Hazelnut 26.84%
    Coffee 26.8%

     

    Flavor
    Nutty 54.76%
    Bitter 53.51%
    Roasted 41.65%
    Coffee 33.67%
    Corn 30.69%
    Hazelnut 28.84%
    Nut 27.56%
    Cocoa 27.39%
    Peanut 27.18%
    Musty 27.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    7.13 (neutral)

    Molecular weight
    70.05 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    309°C

    Flash point

    • 152.49 ˚C est.

  • Synonyms

    • 1H-Tetrazole
    • Tetrazole
    • 288-94-8
    • 2H-Tetrazole
    • Tetraazacyclopentadiene
    • 1-H-Tetrazole
    • 100043-29-6
    • 1,2,3,4-tetrazole
    • D34J7PAT68
    • CHEBI:33193
    • EINECS 206-023-4
    • MFCD00005247
    • NSC 36712
    • NSC-36712
    • 2,3,4-TRIAZAPYRROLE
    • DTXSID5075280
    • alpha-1H-1,2,3,4-tetrazole
    • CHEBI:33194
    • 1H-1,2,3,4-Tetrazole
    • 1H-Tetrazole (~0.3M in Acetonitrile)
    • 1(H)-Tetrazole
    • 1tetrazole
    • racemic tetrazole
    • 1H-tetrazol
    • Tetrazole solution
    • 2H-Tetrazole; 1H-TZ; 2,3,4-Triazapyrrole; NSC 36712; Tetraazacyclopentadiene
    • 1H-Tetraazole #
    • NSC36712
    • UNII-D34J7PAT68
    • 1H-1,2,3,4-tetrazol
    • 2H-1,2,3,4-tetrazole
    • Tetrazole;Tetraazacyclopentadiene
    • CHEMBL2148103
    • DTXCID9037876
    • CHEBI:35598
    • BCP22123
    • CS-D1473
    • AC-784
    • STK366101
    • AKOS003615496
    • AKOS015955446
    • 1H-Tetrazole, 0.45M in acetonitrile
    • FT64687
    • 1H-Tetrazole (0.45M in Acetonitrile)
    • 1H-Tetrazole (~0.45M in Acetonitrile)
    • BP-30175
    • DB-000385
    • NS00042246
    • T1017
    • 1H-Tetrazole - ~0.45M solution in acetonitrile
    • Q58826308
    • Q58826418
    • F8889-0313
    • 206-023-4
    • 288-95-9

  • Applications

    1H-Tetrazole (CAS 288-94-8) is a versatile building block in organic synthesis and medicinal chemistry, commonly used as a precursor to substituted tetrazole derivatives and as a carboxylate isostere in drug design. It is used as an intermediate to access tetrazole-containing compounds for pharmaceutical development, enabling exploration of bioisosteres and lead optimization. In coordination chemistry and materials science, tetrazole rings serve as ligands for metal complexes and contribute to functional materials such as MOFs and coordination polymers. In polymer and coating technology, it can be incorporated into polymers to introduce tetrazole functionality that supports crosslinking, adhesion, or post-polymerization modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.61
    methanol 312.3
    isopropanol 127.69
    water 296.72
    ethyl acetate 27.9
    n-propanol 112.43
    acetone 207.4
    n-butanol 49.04
    acetonitrile 156.68
    DMF 1392.99
    toluene 5.93
    isobutanol 82.3
    1,4-dioxane 108.59
    methyl acetate 105.5
    THF 86.99
    2-butanone 112.2
    n-pentanol 40.57
    sec-butanol 70.82
    n-hexane 1.17
    ethylene glycol 271.61
    NMP 528.81
    cyclohexane 1.35
    DMSO 621.21
    n-butyl acetate 10.84
    n-octanol 10.4
    chloroform 13.26
    n-propyl acetate 20.65
    acetic acid 147.4
    dichloromethane 18.08
    cyclohexanone 49.63
    propylene glycol 204.64
    isopropyl acetate 13.08
    DMAc 1048.91
    2-ethoxyethanol 162.32
    isopentanol 29.95
    n-heptane 1.56
    ethyl formate 29.11
    1,2-dichloroethane 19.5
    n-hexanol 15.07
    2-methoxyethanol 297.58
    isobutyl acetate 12.06
    tetrachloromethane 4.26
    n-pentyl acetate 8.83
    transcutol 131.34
    n-heptanol 9.3
    ethylbenzene 3.24
    MIBK 16.31
    2-propoxyethanol 71.03
    tert-butanol 86.2
    MTBE 33.33
    2-butoxyethanol 35.73
    propionic acid 98.1
    o-xylene 7.82
    formic acid 226.59
    diethyl ether 29.37
    m-xylene 5.63
    p-xylene 5.89
    chlorobenzene 5.43
    dimethyl carbonate 60.51
    n-octane 0.56
    formamide 319.2
    cyclopentanone 78.89
    2-pentanone 38.47
    anisole 19.62
    cyclopentyl methyl ether 29.28
    gamma-butyrolactone 82.43
    1-methoxy-2-propanol 164.36
    pyridine 61.46
    3-pentanone 45.94
    furfural 81.78
    n-dodecane 0.53
    diethylene glycol 106.51
    diisopropyl ether 5.8
    tert-amyl alcohol 54.87
    acetylacetone 36.29
    n-hexadecane 0.57
    acetophenone 24.77
    methyl propionate 65.04
    isopentyl acetate 8.31
    trichloroethylene 26.29
    n-nonanol 9.51
    cyclohexanol 27.29
    benzyl alcohol 30.62
    2-ethylhexanol 7.17
    isooctanol 7.1
    dipropyl ether 14.7
    1,2-dichlorobenzene 5.62
    ethyl lactate 27.71
    propylene carbonate 24.84
    n-methylformamide 422.39
    2-pentanol 24.94
    n-pentane 1.92
    1-propoxy-2-propanol 44.07
    1-methoxy-2-propyl acetate 22.29
    2-(2-methoxypropoxy) propanol 44.18
    mesitylene 3.47
    ε-caprolactone 36.99
    p-cymene 3.48
    epichlorohydrin 66.45
    1,1,1-trichloroethane 11.19
    2-aminoethanol 273.83
    morpholine-4-carbaldehyde 363.73
    sulfolane 118.63
    2,2,4-trimethylpentane 1.11
    2-methyltetrahydrofuran 47.15
    n-hexyl acetate 11.36
    isooctane 0.59
    2-(2-butoxyethoxy)ethanol 49.4
    sec-butyl acetate 10.06
    tert-butyl acetate 11.46
    decalin 0.86
    glycerin 262.91
    diglyme 98.68
    acrylic acid 126.74
    isopropyl myristate 4.52
    n-butyric acid 34.34
    acetyl acetate 13.33
    di(2-ethylhexyl) phthalate 8.44
    ethyl propionate 19.52
    nitromethane 326.31
    1,2-diethoxyethane 24.48
    benzonitrile 20.25
    trioctyl phosphate 5.3
    1-bromopropane 8.6
    gamma-valerolactone 132.44
    n-decanol 7.11
    triethyl phosphate 7.87
    4-methyl-2-pentanol 10.41
    propionitrile 70.09
    vinylene carbonate 28.48
    1,1,2-trichlorotrifluoroethane 111.96
    DMS 21.66
    cumene 3.05
    2-octanol 5.58
    2-hexanone 24.9
    octyl acetate 7.77
    limonene 5.45
    1,2-dimethoxyethane 148.05
    ethyl orthosilicate 7.29
    tributyl phosphate 6.14
    diacetone alcohol 31.98
    N,N-dimethylaniline 24.07
    acrylonitrile 111.33
    aniline 28.11
    1,3-propanediol 141.79
    bromobenzene 3.28
    dibromomethane 8.42
    1,1,2,2-tetrachloroethane 22.52
    2-methyl-cyclohexyl acetate 8.57
    tetrabutyl urea 14.42
    diisobutyl methanol 4.49
    2-phenylethanol 14.24
    styrene 4.34
    dioctyl adipate 9.41
    dimethyl sulfate 114.51
    ethyl butyrate 10.35
    methyl lactate 77.39
    butyl lactate 15.24
    diethyl carbonate 7.94
    propanediol butyl ether 47.37
    triethyl orthoformate 10.01
    p-tert-butyltoluene 3.23
    methyl 4-tert-butylbenzoate 19.41
    morpholine 179.69
    tert-butylamine 37.74
    n-dodecanol 5.47
    dimethoxymethane 215.2
    ethylene carbonate 21.54
    cyrene 60.94
    2-ethoxyethyl acetate 18.93
    2-ethylhexyl acetate 6.63
    1,2,4-trichlorobenzene 11.2
    4-methylpyridine 48.49
    dibutyl ether 7.21
    2,6-dimethyl-4-heptanol 4.49
    DEF 107.76
    dimethyl isosorbide 39.57
    tetrachloroethylene 16.1
    eugenol 26.83
    triacetin 23.66
    span 80 29.72
    1,4-butanediol 105.08
    1,1-dichloroethane 16.15
    2-methyl-1-pentanol 22.94
    methyl formate 192.42
    2-methyl-1-butanol 39.96
    n-decane 0.78
    butyronitrile 32.97
    3,7-dimethyl-1-octanol 8.5
    1-chlorooctane 2.68
    1-chlorotetradecane 1.36
    n-nonane 0.72
    undecane 0.62
    tert-butylcyclohexane 0.85
    cyclooctane 0.55
    cyclopentanol 52.42
    tetrahydropyran 41.11
    tert-amyl methyl ether 24.49
    2,5,8-trioxanonane 72.36
    1-hexene 4.21
    2-isopropoxyethanol 81.27
    2,2,2-trifluoroethanol 108.88
    methyl butyrate 25.19

    Scent© AI

1 4

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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