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

• ChemBase ID: 239438
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1(ncnc1)c1cc(c(cc1)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1ccc(cc1Cl)n1cncn1
• InChI: InChI=1S/C10H8ClN3O/c1-7(15)9-3-2-8(4-10(9)11)14-6-12-5-13-14/h2-6H,1H3
• InChIKey: VRKQGPMJMJOEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20297096
• PubChem SID: 164295348
• PubChem CID: 64332812

CALCULATED PROPERTIES

• Acid pKa: 15.894571
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5341392
• LogD (pH = 7.4): 1.5342356
• Log P: 1.5342369
• Molar Refractivity: 58.8014 cm^3
• Polarizability: 22.15746 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%