2-(4H-1,2,4-triazol-4-yl)phenol

• ChemBase ID: 308607
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1(c2c(O)cccc2)cnnc1
• Canonical SMILES: Oc1ccccc1n1cnnc1
• InChI: InChI=1S/C8H7N3O/c12-8-4-2-1-3-7(8)11-5-9-10-6-11/h1-6,12H
• InChIKey: HSPIZLVRFRBKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-4-yl)phenol
• IUPAC Traditional name: 2-(1,2,4-triazol-4-yl)phenol
• Synonyms: 2-(4H-1,2,4-triazol-4-yl)phenol

Database IDs

• CAS Number: 889129-51-5
• MDL Number: MFCD11505304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4722501
• LogD (pH = 7.4): 0.47135636
• Log P: 0.47239333
• Molar Refractivity: 56.2035 cm^3
• Polarizability: 17.139025 Å^3
• Polar Surface Area: 50.94 Å^2