1-[1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

• ChemBase ID: 101567
• Molecular Formular: C11H9Cl2N3O
• Molecular Mass: 270.11466
• Monoisotopic Mass: 269.01226728
• SMILES: n1(nnc(c1C)C(=O)C)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)n1nnc(c1C)C(=O)C
• InChI: InChI=1S/C11H9Cl2N3O/c1-6-11(7(2)17)14-15-16(6)10-4-8(12)3-9(13)5-10/h3-5H,1-2H3
• InChIKey: YNRUWPCHWDIHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3,5-dichlorophenyl)-5-methyl-1,2,3-triazol-4-yl]ethanone
• Synonyms: 1-[1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

Database IDs

• CAS Number: 667865-24-9
• MDL Number: MFCD00103210
• PubChem SID: 162088051
• PubChem CID: 2805523

CALCULATED PROPERTIES

• Acid pKa: 14.151798
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0293367
• LogD (pH = 7.4): 3.029337
• Log P: 3.029337
• Molar Refractivity: 67.5668 cm^3
• Polarizability: 25.833632 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%