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

• ChemBase ID: 82665
• Molecular Formular: C7H8Cl2N8O
• Molecular Mass: 291.09742
• Monoisotopic Mass: 290.01981228
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NN)nn1
• Canonical SMILES: NNC(=O)Cn1nnc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N8O/c8-6-7(9)16(3-11-6)1-4-13-15-17(14-4)2-5(18)12-10/h3H,1-2,10H2,(H,12,18)
• InChIKey: SUTXXBOGOMSQPL-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}acetohydrazide
• IUPAC Traditional name: 2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetohydrazide
• Synonyms: 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

Database IDs

• MDL Number: MFCD00052145
• PubChem SID: 162069784
• PubChem CID: 2778917

CALCULATED PROPERTIES

• Acid pKa: 10.378971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29283118
• LogD (pH = 7.4): -0.28855923
• Log P: -0.28806368
• Molar Refractivity: 78.2628 cm^3
• Polarizability: 24.12011 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true