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

• ChemBase ID: 292582
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: Clc1ccnc2c1nn[nH]2
• Canonical SMILES: Clc1ccnc2c1nn[nH]2
• InChI: InChI=1S/C5H3ClN4/c6-3-1-2-7-5-4(3)8-10-9-5/h1-2H,(H,7,8,9,10)
• InChIKey: TUZJXUVABAFXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 7-chloro-3H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 7-Chloro-3H-[1,2,3]triazolo[4,5-b]pyridine

Database IDs

• CAS Number: 34550-49-7
• PubChem SID: 180678113
• PubChem CID: 6413748

CALCULATED PROPERTIES

• Acid pKa: 7.650318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0521282
• LogD (pH = 7.4): 0.86737967
• Log P: 1.0551165
• Molar Refractivity: 36.6586 cm^3
• Polarizability: 14.17414 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%