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Molecule
1,2-Dihydro-1-(4-Hydroxyphenyl)-5H-Tetrazole-5-Thione
CAS: 52431-78-4 · C7H6N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52431-78-4
- Molecular Formula
- C7H6N4OS
- Molecular Mass
- 194.22 g/mol
Identifiers
CAS Registry Number
52431-78-4
SMILES
Oc1ccc(-n2nnnc2S)cc1
InChI Key
MOXZSKYLLSPATM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)11-7(13)8-9-10-11/h1-4,12H,(H,8,10,13)
Names and Synonyms
- 1,2-Dihydro-1-(4-Hydroxyphenyl)-5H-Tetrazole-5-Thione Systematic Name
- 5H-Tetrazole-5-thione, 1,2-dihydro-1-(4-hydroxyphenyl)- Synonym
- 1,2-Dihydro-1-(4-hydroxyphenyl)-5H-tetrazole-5-thione Synonym
- ORWO-OB 1209 Synonym
- 1-(4-Hydroxyphenyl)-1H-tetrazole-5-thiol Synonym
- 4-(5-Mercaptotetrazol-1-yl)phenol Synonym
- 1-(4-Hydroxyphenyl)-5-mercaptotetrazole Synonym
- 4-Hydroxy-PMT Synonym
- 1-(4-Hydroxyphenyl)-2H-tetrazole-5-thione Synonym
- 1-(4-Hydroxyphenyl)-4,5-dihydro-1H-1,2,3,4-tetrazole-5-thione Synonym
- 4-(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.22 g/mol | CAS Common Chemistry |
| 194.21900000000005 g/mol | RDKit | |
| 194.219 g/mol | RDKit | |
| 195.22 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=NN1C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)11-7(13)8-9-10-11/h1-4,12H,(H,8,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MOXZSKYLLSPATM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 1,2-Dihydro-1-(4-hydroxyphenyl)-5H-tetrazole-5-thione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.83 Ų | RDKit |
| LogP | 0.6565999999999999 | RDKit |
| 0.6566 | RDKit | |
| Molar Refractivity | 48.07080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.026231812 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 = 194.22 g/mol. Edit any field — others recompute live.
