[2-(1H-1,2,4-triazol-1-yl)phenyl]methanol

• ChemBase ID: 42932
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(ncnc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1n1cncn1
• InChI: InChI=1S/C9H9N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-4,6-7,13H,5H2
• InChIKey: WCTYAARJJYHAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,4-triazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [2-(1,2,4-triazol-1-yl)phenyl]methanol
• Synonyms: (2-[1,2,4]Triazol-1-yl-phenyl)methanol; [2-(1H-1,2,4-Triazol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 914349-48-7
• MDL Number: MFCD05864820
• PubChem SID: 162047695
• PubChem CID: 40428574

CALCULATED PROPERTIES

• Acid pKa: 15.107557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6050977
• LogD (pH = 7.4): 0.6051937
• Log P: 0.6051949
• Molar Refractivity: 50.4097 cm^3
• Polarizability: 18.975058 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%