1-(4-fluorophenyl)-1H-1,2,4-triazol-3-ol

• ChemBase ID: 93514
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: Fc1ccc(cc1)n1cnc(n1)O
• Canonical SMILES: Fc1ccc(cc1)n1cnc(n1)O
• InChI: InChI=1S/C8H6FN3O/c9-6-1-3-7(4-2-6)12-5-10-8(13)11-12/h1-5H,(H,11,13)
• InChIKey: SGAGRILLVCBRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,2,4-triazol-3-ol
• Synonyms: 1-(4-Fluorophenyl)-1H-1,2,4-triazol-3-ol; 1-Fluoro-4-(3-hydroxy-1H-1,2,4-triazol-1-yl)benzene; 1-(4-Fluorophenyl)-3-hydroxy-1H-1,2,4-triazole

Database IDs

• CAS Number: 42158-50-9
• MDL Number: MFCD04035653
• PubChem SID: 162080199
• PubChem CID: 2783367

CALCULATED PROPERTIES

• Acid pKa: 9.843181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8904477
• LogD (pH = 7.4): 1.8889194
• Log P: 1.8904673
• Molar Refractivity: 45.7371 cm^3
• Polarizability: 16.843493 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful