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4-(1,2,4-Triazol-1-Yl)Phenol
CAS: 68337-15-5 | C8H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68337-15-5
Molecular Formula:
C8H7N3O
Molecular Mass:
161.16 g/mol
Names and Synonyms:
4-(1,2,4-Triazol-1-Yl)Phenol
Phenol, 4-(1H-1,2,4-triazol-1-yl)-
4-(1H-1,2,4-Triazol-1-yl)phenol
4-(1,2,4-Triazol-1-yl)phenol
1-(4-Hydroxyphenyl)-1H-1,2,4-triazole
4-(5-Methyl-1H-1,2,4-triazol-1-yl)phenol
Identifiers:
SMILES:
Oc1ccc(-n2cncn2)cc1
InChI:
InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
Key Properties
Melting Point
216-220 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 |
| 161.16400000000002 g/mol | RDKit | |
| 161.058911844 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 43.023800000000016 | RDKit |
