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

• ChemBase ID: 294034
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: Clc1cnc2c([nH]nn2)c1
• Canonical SMILES: Clc1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C5H3ClN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: NXXWBQZFDQGBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 408314-14-7
• PubChem SID: 180679565
• PubChem CID: 55253488

CALCULATED PROPERTIES

• Acid pKa: 7.0562596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0010532
• LogD (pH = 7.4): 0.52942294
• Log P: 1.012659
• Molar Refractivity: 38.2788 cm^3
• Polarizability: 14.161812 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%