2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 122975
• Molecular Formular: C12H10Cl2N4
• Molecular Mass: 281.1406
• Monoisotopic Mass: 280.0282517
• SMILES: c1(nc2c(n1C)cccc2)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: Clc1ncn(c1Cl)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C12H10Cl2N4/c1-17-9-5-3-2-4-8(9)16-10(17)6-18-7-15-11(13)12(18)14/h2-5,7H,6H2,1H3
• InChIKey: LJLNQCQLVWSNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4,5-dichloroimidazol-1-yl)methyl]-1-methyl-1,3-benzodiazole
• Synonyms: 2-((4,5-dichloro-1H-imidazol-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole

Database IDs

• PubChem SID: 162217328
• PubChem CID: 658962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2357776
• LogD (pH = 7.4): 2.5238726
• Log P: 2.5293028
• Molar Refractivity: 72.3283 cm^3
• Polarizability: 28.454042 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true