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

• ChemBase ID: 289151
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Cc1nnc2cc(Br)ccn12
• Canonical SMILES: Brc1ccn2c(c1)nnc2C
• InChI: InChI=1S/C7H6BrN3/c1-5-9-10-7-4-6(8)2-3-11(5)7/h2-4H,1H3
• InChIKey: WYUKTKNVSDKFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190927-76-4
• PubChem SID: 180674682
• PubChem CID: 46839920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6895555
• LogD (pH = 7.4): 0.690898
• Log P: 0.6909151
• Molar Refractivity: 48.2161 cm^3
• Polarizability: 17.06624 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%