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

• ChemBase ID: 308934
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1c([nH]nc1Br)c1ncccc1
• Canonical SMILES: Brc1n[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C7H5BrN4/c8-7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H,10,11,12)
• InChIKey: RJIVYLRDPMZJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219508-87-9
• MDL Number: MFCD13188572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8250797
• LogD (pH = 7.4): 1.2402339
• Log P: 1.8424615
• Molar Refractivity: 59.5897 cm^3
• Polarizability: 18.609945 Å^3
• Polar Surface Area: 54.46 Å^2