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Molecule
3-Mercapto-1,2,4-Triazole
CAS: 3179-31-5 · C2H3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3179-31-5
- Molecular Formula
- C2H3N3S
- Molecular Mass
- 101.13 g/mol
Identifiers
CAS Registry Number
3179-31-5
SMILES
Sc1nc[nH]n1
InChI Key
AFBBKYQYNPNMAT-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
Names and Synonyms
- 3-Mercapto-1,2,4-Triazole Systematic Name
- 3H-1,2,4-Triazole-3-thione, 1,2-dihydro- Synonym
- s-Triazole-3-thiol Synonym
- Δ2-1,2,4-Triazoline-5-thione Synonym
- 1,2-Dihydro-3H-1,2,4-triazole-3-thione Synonym
- 4H-1,2,4-Triazole-3-thiol Synonym
- 1,2,4-Triazole-3-thiol Synonym
- 5-Mercapto-1,3,4-triazole Synonym
- ENT 61291 Synonym
- 3-Mercapto-1,2,4-triazole Synonym
- 1,3,4-Triazole-2-thiol Synonym
- 1,2,4-Triazole-5-thiol Synonym
- 1H-1,2,4-Triazole-3-thiol Synonym
- 2-Mercapto-1,3,4-triazole Synonym
- 3(5)-Mercapto-1,2,4-triazole Synonym
- 3-Mercapto-4H-1,2,4-triazole Synonym
- 2-Mercapto-1,3,5-triazole Synonym
- 3-Mercapto-s-triazole Synonym
- 1,2,4-triazole-3(5)-thiol Synonym
- 3-MT Synonym
- 3-Mercapto-1H-1,2,4-triazole Synonym
- NSC 97089 Synonym
- 1H-1,2,4-Triazole-5-thiol Synonym
- 2H-1,2,4-Triazole-3-thiol Synonym
- (4H)-1,2,4-Triazole-2-thiol Synonym
- 1H-1,2,4-Triazole-5(4H)-thione Synonym
- 1,2,4-1H-Triazole-3-thiol Synonym
- 1,2-Dihydro-1,2,4-triazole-3-thione Synonym
- 2,4-Dihydro-[1,2,4]triazole-3-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.13 g/mol | CAS Common Chemistry |
| 101.134 g/mol | RDKit | |
| 102.012 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=AFBBKYQYNPNMAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Mercapto-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 0.09340000000000004 | RDKit |
| 0.0934 | RDKit | |
| Molar Refractivity | 23.6347 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 101.00476809599999 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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Related
Related molecules
Other compounds with formula C2H3N3S.
