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

• ChemBase ID: 308752
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(c2ncc(c(c2)C)Br)cnnc1
• Canonical SMILES: Cc1cc(ncc1Br)n1cnnc1
• InChI: InChI=1S/C8H7BrN4/c1-6-2-8(10-3-7(6)9)13-4-11-12-5-13/h2-5H,1H3
• InChIKey: PXTPQENZOXPXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060817-70-0
• MDL Number: MFCD11054014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.433171
• LogD (pH = 7.4): 1.4348958
• Log P: 1.4349178
• Molar Refractivity: 65.0432 cm^3
• Polarizability: 19.635475 Å^3
• Polar Surface Area: 43.6 Å^2