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

• ChemBase ID: 308829
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(c2ncc(cc2C)Br)cnnc1
• Canonical SMILES: Brc1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C8H7BrN4/c1-6-2-7(9)3-10-8(6)13-4-11-12-5-13/h2-5H,1H3
• InChIKey: BDDRADUUYBCZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1082766-52-6
• MDL Number: MFCD11505342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4342557
• LogD (pH = 7.4): 1.4349095
• Log P: 1.4349178
• Molar Refractivity: 65.0432 cm^3
• Polarizability: 19.635317 Å^3
• Polar Surface Area: 43.6 Å^2