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Molecule
3-Mercapto-5-Phenyl-1,2,4-Triazole
CAS: 3414-94-6 · C8H7N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3414-94-6
- Molecular Formula
- C8H7N3S
- Molecular Mass
- 177.23 g/mol
Identifiers
CAS Registry Number
3414-94-6
SMILES
Sc1n[nH]c(-c2ccccc2)n1
InChI Key
JRLMMJNORORYPO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
Names and Synonyms
- 3-Mercapto-5-Phenyl-1,2,4-Triazole Synonym
- 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl- Synonym
- Δ2-1,2,4-Triazoline-5-thione, 3-phenyl- Synonym
- s-Triazole-3-thiol, 5-phenyl- Synonym
- 1,2-Dihydro-5-phenyl-3H-1,2,4-triazole-3-thione Synonym
- 3-Phenyl-5-mercapto-s-triazole Synonym
- 3-Mercapto-5-phenyl-1,2,4-triazole Synonym
- 5-Phenyl-1,2,4-triazole-3-thiol Synonym
- 3-Phenyl-1,2,4-triazole-5-thiol Synonym
- 5-Phenyl-s-triazole-3-thiol Synonym
- 5-Phenyl-1H-1,2,4-triazole-3-thiol Synonym
- NSC 11565 Synonym
- 5-Phenyl-2H-1,2,4-triazole-3-thiol Synonym
- 3-Phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione Synonym
- 3-Phenyl-1H-1,2,4-triazole-5-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.23 g/mol | CAS Common Chemistry |
| 177.232 g/mol | RDKit | |
| 178.11 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=C(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JRLMMJNORORYPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-267 °C | CAS Common Chemistry |
| Name | 3-Mercapto-5-phenyl-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.7603999999999995 | RDKit |
| 1.7604 | RDKit | |
| Molar Refractivity | 49.070700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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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 = 177.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3S.
