3-bromo-5-(1H-imidazol-1-yl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 124917
• Molecular Formular: C6H6BrN5
• Molecular Mass: 228.04934
• Monoisotopic Mass: 226.98065722
• SMILES: c1(nc(nn1C)Br)n1cncc1
• Canonical SMILES: Brc1nn(c(n1)n1cncc1)C
• InChI: InChI=1S/C6H6BrN5/c1-11-6(9-5(7)10-11)12-3-2-8-4-12/h2-4H,1H3
• InChIKey: KUDSSFWTWYPIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(1H-imidazol-1-yl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(imidazol-1-yl)-1-methyl-1,2,4-triazole
• Synonyms: 3-bromo-5-(1H-imidazol-1-yl)-1-methyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162219270
• PubChem CID: 52897355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27280354
• LogD (pH = 7.4): 0.7842476
• Log P: 0.805
• Molar Refractivity: 69.6547 cm^3
• Polarizability: 17.578041 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true