N-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

• ChemBase ID: 82619
• Molecular Formular: C15H13Cl3N6OS
• Molecular Mass: 431.72732
• Monoisotopic Mass: 429.99371311
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)Cl)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl3N6OS/c1-23-11(6-24-8-19-13(17)14(24)18)21-22-15(23)26-7-12(25)20-10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H,20,25)
• InChIKey: DDWJXUMDYHWXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetamide
• Synonyms: N1-(4-chlorophenyl)-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide

Database IDs

• MDL Number: MFCD00107867
• PubChem SID: 162069738
• PubChem CID: 2778846

CALCULATED PROPERTIES

• Acid pKa: 13.5958185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.68004
• LogD (pH = 7.4): 2.6815665
• Log P: 2.681586
• Molar Refractivity: 108.1353 cm^3
• Polarizability: 39.666275 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true