1-(2-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 34772
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1cnn(CC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: O=C(c1ccccc1Cl)Cn1cncn1
• InChI: InChI=1S/C10H8ClN3O/c11-9-4-2-1-3-8(9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
• InChIKey: JTBDEWHKDWCHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-(2-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone

Database IDs

• MDL Number: MFCD00624192
• PubChem SID: 160998079
• PubChem CID: 739370

CALCULATED PROPERTIES

• Acid pKa: 14.128215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5506444
• LogD (pH = 7.4): 1.5508505
• Log P: 1.5508533
• Molar Refractivity: 68.842 cm^3
• Polarizability: 21.50461 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false