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

• ChemBase ID: 124138
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1c([nH]nc1Br)c1cnccc1
• Canonical SMILES: Brc1n[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C7H5BrN4/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H,10,11,12)
• InChIKey: SKNKBPWBMOKIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218491
• PubChem CID: 17865637

CALCULATED PROPERTIES

• Acid pKa: 7.4680715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4403987
• LogD (pH = 7.4): 1.1970563
• Log P: 1.4566112
• Molar Refractivity: 59.9617 cm^3
• Polarizability: 18.603722 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true