3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 308803
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(c2nc(c(cc2)Br)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1Br)n1cnnc1
• InChI: InChI=1S/C8H7BrN4/c1-6-7(9)2-3-8(12-6)13-4-10-11-5-13/h2-5H,1H3
• InChIKey: MALPKFUDRJYYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-bromo-2-methyl-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

Database IDs

• CAS Number: 1060817-73-3
• MDL Number: MFCD11054020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0511945
• LogD (pH = 7.4): 1.0528455
• Log P: 1.0528666
• Molar Refractivity: 64.5935 cm^3
• Polarizability: 19.636913 Å^3
• Polar Surface Area: 43.6 Å^2