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Molecule
5-Mercapto-1-Methyltetrazole
CAS: 13183-79-4 · C2H4N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13183-79-4
- Molecular Formula
- C2H4N4S
- Molecular Mass
- 116.15 g/mol
Identifiers
CAS Registry Number
13183-79-4
SMILES
Cn1nnnc1S
InChI Key
XOHZHMUQBFJTNH-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
Names and Synonyms
- 5-Mercapto-1-Methyltetrazole Systematic Name
- 5H-Tetrazole-5-thione, 1,2-dihydro-1-methyl- Synonym
- 1H-Tetrazole-5-thiol, 1-methyl- Synonym
- 2-Tetrazoline-5-thione, 1-methyl- Synonym
- 1,2,3,4-Tetrazole-5-thiol, 1-methyl- Synonym
- 1,2-Dihydro-1-methyl-5H-tetrazole-5-thione Synonym
- 1-Methyl-5-mercapto-1,2,3,4-tetrazole Synonym
- 1-Methyltetrazole-5-thiol Synonym
- 5-Mercapto-1-methyltetrazole Synonym
- 1-Methyl-5-mercaptotetrazole Synonym
- 1-Methyl-5-tetrazolethione Synonym
- 1-Methyl-1H-tetrazole-5-thiol Synonym
- 1-Methyl-1,2,3,4-tetrazole-5-thiol Synonym
- 5-Mercapto-1-methyl-1,2,3,4-tetrazole Synonym
- 5-Mercapto-1-methyl-1H-tetrazole Synonym
- 1-Methyl-5-tetrazolinethione Synonym
- 1-Methyl-1,2,3,4-tetrazoline-5-thione Synonym
- 1-Methyl-5-mercapto-1H-tetrazole Synonym
- T 1982F Synonym
- 1-Methyl-1H-tetrazol-5-thiol Synonym
- 1-Methyl-5-thiotetrazole Synonym
- N-Methyl-5-tetrazolethiol Synonym
- NSC 520787 Synonym
- [1-Methyl-1H-1H-tetrazol-5-yl]thiol Synonym
- 1-Methyl-1H-1,2,3,4-tetrazole-5-thiol Synonym
- 1-Methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione Synonym
- 1-Methyl-2H-tetrazole-5-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.15 g/mol | CAS Common Chemistry |
| 116.14899999999999 g/mol | RDKit | |
| 116.149 g/mol | RDKit | |
| 117.15 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=NN1C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XOHZHMUQBFJTNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 5-Mercapto-1-methyltetrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | -0.5012000000000001 | RDKit |
| -0.5012 | RDKit | |
| Molar Refractivity | 26.049999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 116.01566712799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 116.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4S.
