2-chloro-N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)benzohydrazide

• ChemBase ID: 82671
• Molecular Formular: C14H11Cl3N8O2
• Molecular Mass: 429.64854
• Monoisotopic Mass: 428.00705467
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NNC(=O)c2c(cccc2)Cl)nn1
• Canonical SMILES: O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H11Cl3N8O2/c15-9-4-2-1-3-8(9)14(27)21-20-11(26)6-25-22-10(19-23-25)5-24-7-18-12(16)13(24)17/h1-4,7H,5-6H2,(H,20,26)(H,21,27)
• InChIKey: QZWWLKWDGIYQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)benzohydrazide
• IUPAC Traditional name: 2-chloro-N'-(2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetyl)benzohydrazide
• Synonyms: N'1-(2-chlorobenzoyl)-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

Database IDs

• MDL Number: MFCD00108979
• PubChem SID: 162069790
• PubChem CID: 2778926

CALCULATED PROPERTIES

• Acid pKa: 7.719423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.717795
• LogD (pH = 7.4): 1.5691657
• Log P: 1.7216728
• Molar Refractivity: 112.1199 cm^3
• Polarizability: 37.011745 Å^3
• Polar Surface Area: 119.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true