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

• ChemBase ID: 801912
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1c(ccc(c1)c1nn[nH]c1)Br
• Canonical SMILES: Brc1ccc(cn1)c1c[nH]nn1
• InChI: InChI=1S/C7H5BrN4/c8-7-2-1-5(3-9-7)6-4-10-12-11-6/h1-4H,(H,10,11,12)
• InChIKey: WMMRNYFCZLWMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.737182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6862025
• LogD (pH = 7.4): 1.6842532
• Log P: 1.6862319
• Molar Refractivity: 49.1747 cm^3
• Polarizability: 19.171566 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%