2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide

• ChemBase ID: 82669
• Molecular Formular: C12H10Cl2N8OS
• Molecular Mass: 385.2318
• Monoisotopic Mass: 384.00753334
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)N/N=C/c2cccs2)nn1
• Canonical SMILES: O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C12H10Cl2N8OS/c13-11-12(14)21(7-15-11)5-9-17-20-22(19-9)6-10(23)18-16-4-8-2-1-3-24-8/h1-4,7H,5-6H2,(H,18,23)
• InChIKey: FLLOPFYFCBPERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide
• IUPAC Traditional name: 2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}-N'-(thiophen-2-ylmethylidene)acetohydrazide
• Synonyms: N'1-(2-thienylmethylidene)-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

Database IDs

• MDL Number: MFCD00108982
• PubChem SID: 162069788
• PubChem CID: 9582232

CALCULATED PROPERTIES

• Acid pKa: 11.597178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1138964
• LogD (pH = 7.4): 2.1153376
• Log P: 2.1153815
• Molar Refractivity: 103.7677 cm^3
• Polarizability: 33.45804 Å^3
• Polar Surface Area: 102.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true