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Molecule
1-Phenyl-3-Hydroxy-1,2,4-Triazole
CAS: 4231-68-9 · C8H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4231-68-9
- Molecular Formula
- C8H7N3O
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
4231-68-9
SMILES
Oc1ncn(-c2ccccc2)n1
InChI Key
QCDMYEHBRNFUQG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
Names and Synonyms
- 1-Phenyl-3-Hydroxy-1,2,4-Triazole Systematic Name
- 3H-1,2,4-Triazol-3-one, 1,2-dihydro-1-phenyl- Synonym
- Δ3-1,2,4-Triazolin-5-one, 2-phenyl- Synonym
- 1H-1,2,4-Triazol-3-ol, 1-phenyl- Synonym
- 1,2-Dihydro-1-phenyl-3H-1,2,4-triazol-3-one Synonym
- 1-Phenyl-3-hydroxy-1,2,4-triazole Synonym
- 1-Phenyl-1,2,4-triazol-3-ol Synonym
- 1-Phenyl-1,2,4-triazole-3-ol Synonym
- 3-Hydroxy-1-phenyl-1,2,4-triazole Synonym
- 3-Hydroxy-1-phenyl-1H-1,2,4-triazole Synonym
- 1-Phenyl-1H-1,2,4-triazol-3-ol Synonym
- 2-Phenyl-1H-1,2,4-triazol-5-one Synonym
- 3-Hydroxy-1-phenyl-1,2,4-1H-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.164 g/mol | RDKit | |
| 162.172 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CN(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QCDMYEHBRNFUQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 281-282 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1-Phenyl-3-hydroxy-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.940000000000005 Ų | RDKit |
| 50.94 Ų | RDKit | |
| LogP | 0.9728999999999999 | RDKit |
| 0.9729 | RDKit | |
| Molar Refractivity | 43.02380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.058911844 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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O.
