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

• ChemBase ID: 266112
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c12nn[nH]c2ccc(n1)Cl
• Canonical SMILES: Clc1ccc2c(n1)nn[nH]2
• InChI: InChI=1S/C5H3ClN4/c6-4-2-1-3-5(7-4)9-10-8-3/h1-2H,(H,7,8,9,10)
• InChIKey: VWIPQRGRUVTCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73895-37-1
• MDL Number: MFCD09261014
• PubChem SID: 164322022
• PubChem CID: 20154363

CALCULATED PROPERTIES

• Acid pKa: 8.507777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2748764
• LogD (pH = 7.4): 1.243493
• Log P: 1.2752937
• Molar Refractivity: 37.7199 cm^3
• Polarizability: 14.202768 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%; 95+%