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

• ChemBase ID: 95910
• Molecular Formular: C16H10Cl2F6N8O2
• Molecular Mass: 531.1994192
• Monoisotopic Mass: 530.02079628
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1
• Canonical SMILES: O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H10Cl2F6N8O2/c17-12-13(18)31(6-25-12)4-10-26-30-32(29-10)5-11(33)27-28-14(34)7-1-8(15(19,20)21)3-9(2-7)16(22,23)24/h1-3,6H,4-5H2,(H,27,33)(H,28,34)
• InChIKey: LIRNTHDVWKNDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)-3,5-bis(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: N'-(2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetyl)-3,5-bis(trifluoromethyl)benzohydrazide
• Synonyms: N'1-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}acetyl)-3,5-di(trifluoromethyl)benzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00108978
• PubChem SID: 162082559
• PubChem CID: 2780626

CALCULATED PROPERTIES

• Acid pKa: 6.0531435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8155522
• LogD (pH = 7.4): 2.0124767
• Log P: 2.9141324
• Molar Refractivity: 119.2625 cm^3
• Polarizability: 38.0515 Å^3
• Polar Surface Area: 119.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false