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

• ChemBase ID: 246692
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(ncnc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C10H9N3O/c1-8(14)9-2-4-10(5-3-9)13-7-11-6-12-13/h2-7H,1H3
• InChIKey: KSFALYRBPWXTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,2,4-triazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanone

Database IDs

• CAS Number: 25700-04-3
• MDL Number: MFCD06655340
• PubChem SID: 164302602
• PubChem CID: 2560317

CALCULATED PROPERTIES

• Acid pKa: 16.38322
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93009436
• LogD (pH = 7.4): 0.930191
• Log P: 0.9301922
• Molar Refractivity: 53.9966 cm^3
• Polarizability: 20.25437 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 124°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%