4-[(1H-1,2,4-triazol-1-yl)methyl]phenol

• ChemBase ID: 810577
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(ncnc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H9N3O/c13-9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7,13H,5H2
• InChIKey: DHGHMNOUPYIXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-1,2,4-triazol-1-yl)methyl]phenol
• IUPAC Traditional name: 4-(1,2,4-triazol-1-ylmethyl)phenol
• Synonyms: 1-(4-HYDROXY-BENZYL)-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 119192-11-9

CALCULATED PROPERTIES

• Acid pKa: 10.135759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1352615
• LogD (pH = 7.4): 1.1346984
• Log P: 1.135494
• Molar Refractivity: 60.729 cm^3
• Polarizability: 18.21657 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%