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

• ChemBase ID: 806452
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1c(cccc1)n1nc(nc1)Br
• Canonical SMILES: Brc1ncn(n1)c1ccccn1
• InChI: InChI=1S/C7H5BrN4/c8-7-10-5-12(11-7)6-3-1-2-4-9-6/h1-5H
• InChIKey: MJSLJIWJMXUAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC Traditional name: 2-(3-bromo-1,2,4-triazol-1-yl)pyridine
• Synonyms: 2-(3-BROMO-1H-1,2,4-TRIAZOL-1-YL)PYRIDINE

Database IDs

• CAS Number: 550363-95-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8078928
• LogD (pH = 7.4): 1.8079324
• Log P: 1.807933
• Molar Refractivity: 49.8479 cm^3
• Polarizability: 17.999935 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%