2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide

• ChemBase ID: 82653
• Molecular Formular: C12H8BrCl3N4O
• Molecular Mass: 410.48112
• Monoisotopic Mass: 407.89470594
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=N/NC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C12H8BrCl3N4O/c13-12-18-10(15)11(16)20(12)6-9(21)19-17-5-7-1-3-8(14)4-2-7/h1-5H,6H2,(H,19,21)
• InChIKey: JHGPOEIWWKCWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide
• Synonyms: N'1-(4-chlorobenzylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00174537
• PubChem SID: 162069772
• PubChem CID: 9582228

CALCULATED PROPERTIES

• Acid pKa: 11.661939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7001195
• LogD (pH = 7.4): 3.700109
• Log P: 3.7001302
• Molar Refractivity: 88.017 cm^3
• Polarizability: 33.166817 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true