6-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 292581
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Cc1cc2c([nH]nn2)nc1
• Canonical SMILES: Cc1cc2nn[nH]c2nc1
• InChI: InChI=1S/C6H6N4/c1-4-2-5-6(7-3-4)9-10-8-5/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: QTMOLNVMXBQKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 6-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 6-Methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

Database IDs

• CAS Number: 27582-21-4
• PubChem SID: 180678112
• PubChem CID: 56695454

CALCULATED PROPERTIES

• Acid pKa: 9.155469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9643982
• LogD (pH = 7.4): 0.95711935
• Log P: 0.9644932
• Molar Refractivity: 36.895 cm^3
• Polarizability: 13.97815 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%