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

• ChemBase ID: 292514
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Cc1nc2c([nH]nn2)cc1
• Canonical SMILES: Cc1ccc2c(n1)nn[nH]2
• InChI: InChI=1S/C6H6N4/c1-4-2-3-5-6(7-4)9-10-8-5/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: SGMHGJMWPIQBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27582-23-6
• PubChem SID: 180678045
• PubChem CID: 53485288

CALCULATED PROPERTIES

• Acid pKa: 7.786788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5378009
• LogD (pH = 7.4): 0.3949767
• Log P: 0.53998446
• Molar Refractivity: 38.0655 cm^3
• Polarizability: 13.98211 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%