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

• ChemBase ID: 284066
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12n(cnn1)cccc2Br
• Canonical SMILES: Brc1cccn2c1nnc2
• InChI: InChI=1S/C6H4BrN3/c7-5-2-1-3-10-4-8-9-6(5)10/h1-4H
• InChIKey: VGXAZVRSJKLGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 8-bromo-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 8-bromo-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• MDL Number: MFCD00498951
• PubChem SID: 180669597
• PubChem CID: 54595855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5676369
• LogD (pH = 7.4): 0.5678477
• Log P: 0.5678504
• Molar Refractivity: 43.7754 cm^3
• Polarizability: 15.3496 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%