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Molecule
1-Phenyl-5-Mercaptotetrazole
CAS: 86-93-1 · C7H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-93-1
- Molecular Formula
- C7H6N4S
- Molecular Mass
- 178.22 g/mol
Identifiers
CAS Registry Number
86-93-1
SMILES
Sc1nnnn1-c1ccccc1
InChI Key
GGZHVNZHFYCSEV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
Names and Synonyms
- 1-Phenyl-5-Mercaptotetrazole Systematic Name
- 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl- Synonym
- 1H-Tetrazole-5-thiol, 1-phenyl- Synonym
- 2-Tetrazoline-5-thione, 1-phenyl- Synonym
- 1,2,3,4-Tetrazole-5-thiol, 1-phenyl- Synonym
- 1,2-Dihydro-1-phenyl-5H-tetrazole-5-thione Synonym
- 5-Mercapto-1-phenyltetrazole Synonym
- 1-Phenyl-5-mercapto-1,2,3,4-tetrazole Synonym
- Mercaptophenyltetrazole Synonym
- 1-Phenyltetrazole-5-thiol Synonym
- 5-Mercapto-1-phenyl-1H-tetrazole Synonym
- 1-Phenyl-2-tetrazoline-5-thione Synonym
- 1-Phenyltetrazoline-5-thione Synonym
- 5-Mercapto-1-phenyl-1,2,3,4-tetrazole Synonym
- 1-Phenyl-5-tetrazolethione Synonym
- 1-Phenyl-1,2-tetrazoline-5-thione Synonym
- 1-Phenyl-1H-tetrazole-5-thiol Synonym
- 1-Phenyl-5-mercapto-1H-tetrazole Synonym
- 1-Phenyl-5-mercaptotetrazole Synonym
- 1-Phenyl-5-thioxo-4,5-dihydrotetrazole Synonym
- 1-Phenyl-1H-tetrazol-5-thiol Synonym
- 1-Phenyl-1H-tetrazole-5-thione Synonym
- 1-Phenyl-2H-tetrazole-5-thione Synonym
- NSC 24018 Synonym
- NSC 44916 Synonym
- NSC 67819 Synonym
- (1-Phenyltetrazol-5-yl)mercaptan Synonym
- 1-Phenyl-4,5-dihydrotetrazole-5-thione Synonym
- 1-Phenyl-5-thio-1,2,3,4-tetrazole Synonym
- 5-Sulfanyl-1-phenyl-1H-tetrazole Synonym
- 1-Phenyl-1H-1,2,3,4-tetrazole-5-thiol Synonym
- 1-Phenyl-1H-1,2,3,4-tetraazole-5-thiol Synonym
- 1-Phenyl-1H-tetraazole-5-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.22 g/mol | CAS Common Chemistry |
| 178.22000000000003 g/mol | RDKit | |
| 179.098 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GGZHVNZHFYCSEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 1-Phenyl-5-mercaptotetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 0.9510000000000001 | RDKit |
| 0.951 | RDKit | |
| Molar Refractivity | 46.40600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
External Resources
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MW = 178.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N4S.
