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Molecule
4-(1,2,4-Triazol-1-Yl)Phenol
CAS: 68337-15-5 · C8H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68337-15-5
- Molecular Formula
- C8H7N3O
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
68337-15-5
SMILES
Oc1ccc(-n2cncn2)cc1
InChI Key
ZOPIBCDDKMAEII-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
Names and Synonyms
- 4-(1,2,4-Triazol-1-Yl)Phenol Systematic Name
- Phenol, 4-(1H-1,2,4-triazol-1-yl)- Synonym
- 4-(1H-1,2,4-Triazol-1-yl)phenol Synonym
- 4-(1,2,4-Triazol-1-yl)phenol Synonym
- 1-(4-Hydroxyphenyl)-1H-1,2,4-triazole Synonym
- 4-(5-Methyl-1H-1,2,4-triazol-1-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.16400000000002 g/mol | RDKit | |
| 161.164 g/mol | RDKit | |
| 162.172 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(C=C1)N2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H | CAS Common Chemistry |
| InChI Key | InChIKey=ZOPIBCDDKMAEII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-220 °C | CAS Common Chemistry |
| Name | 4-(1,2,4-Triazol-1-yl)phenol | 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 | 50.94 Ų | RDKit |
| LogP | 0.9728999999999999 | RDKit |
| 0.9729 | RDKit | |
| Molar Refractivity | 43.023800000000016 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.
External Resources
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O.
