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

• ChemBase ID: 53212
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(ccc(cc1)n1cnnc1)O
• Canonical SMILES: Oc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6,12H
• InChIKey: RIBPDWQKLGLSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98581-86-3
• MDL Number: MFCD11855617
• PubChem SID: 162057975
• PubChem CID: 25239502

CALCULATED PROPERTIES

• Acid pKa: 10.810492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4722554
• LogD (pH = 7.4): 0.47222373
• Log P: 0.47239333
• Molar Refractivity: 56.2035 cm^3
• Polarizability: 17.132 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%