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1-Phenyl-3-Hydroxy-1,2,4-Triazole
CAS: 4231-68-9 | C8H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4231-68-9
Molecular Formula:
C8H7N3O
Molecular Mass:
161.16 g/mol
Names and Synonyms:
1-Phenyl-3-Hydroxy-1,2,4-Triazole
3H-1,2,4-Triazol-3-one, 1,2-dihydro-1-phenyl-
Δ3-1,2,4-Triazolin-5-one, 2-phenyl-
1H-1,2,4-Triazol-3-ol, 1-phenyl-
1,2-Dihydro-1-phenyl-3H-1,2,4-triazol-3-one
1-Phenyl-3-hydroxy-1,2,4-triazole
1-Phenyl-1,2,4-triazol-3-ol
1-Phenyl-1,2,4-triazole-3-ol
3-Hydroxy-1-phenyl-1,2,4-triazole
3-Hydroxy-1-phenyl-1H-1,2,4-triazole
1-Phenyl-1H-1,2,4-triazol-3-ol
2-Phenyl-1H-1,2,4-triazol-5-one
3-Hydroxy-1-phenyl-1,2,4-1H-triazole
Identifiers:
SMILES:
Oc1ncn(-c2ccccc2)n1
InChI:
InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
Key Properties
Melting Point
281-282 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.164 g/mol | RDKit | |
| 161.058911844 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.940000000000005 Ų | RDKit |
| LogP | 0.9728999999999999 | RDKit |
| Molar Refractivity | 43.02380000000002 | RDKit |
