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

• ChemBase ID: 122976
• Molecular Formular: C12H11Cl2N5
• Molecular Mass: 296.15524
• Monoisotopic Mass: 295.03915074
• SMILES: c1(nc2c(n1C)ccc(c2)N)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H11Cl2N5/c1-18-9-3-2-7(15)4-8(9)17-10(18)5-19-6-16-11(13)12(19)14/h2-4,6H,5,15H2,1H3
• InChIKey: FUINFSJAUAOYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217329
• PubChem CID: 28284430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51744765
• LogD (pH = 7.4): 1.5578254
• Log P: 1.7003769
• Molar Refractivity: 77.0287 cm^3
• Polarizability: 29.599607 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true