7-bromo-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 288483
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: Brc1cc2nncn2cc1
• Canonical SMILES: Brc1ccn2c(c1)nnc2
• InChI: InChI=1S/C6H4BrN3/c7-5-1-2-10-4-8-9-6(10)3-5/h1-4H
• InChIKey: JDEILNJRIPGRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 7-bromo-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 7-Bromo[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 832735-60-1
• MDL Number: MFCD09994418
• PubChem SID: 180674014
• PubChem CID: 23115966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56747085
• LogD (pH = 7.4): 0.5678456
• Log P: 0.5678504
• Molar Refractivity: 43.7754 cm^3
• Polarizability: 15.338846 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%