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

• ChemBase ID: 82385
• Molecular Formular: C12H9Cl3N4O
• Molecular Mass: 331.58506
• Monoisotopic Mass: 329.98419397
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)N/N=C/c1ccccc1Cl
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)N/N=C/c1ccccc1Cl
• InChI: InChI=1S/C12H9Cl3N4O/c13-9-4-2-1-3-8(9)5-17-18-10(20)6-19-7-16-11(14)12(19)15/h1-5,7H,6H2,(H,18,20)
• InChIKey: KMKUXCLANHFXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00123004
• PubChem SID: 162069504
• PubChem CID: 9582202

CALCULATED PROPERTIES

• Acid pKa: 11.656632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6346657
• LogD (pH = 7.4): 2.6360242
• Log P: 2.636063
• Molar Refractivity: 80.3922 cm^3
• Polarizability: 30.091164 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true