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

• ChemBase ID: 289571
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: Clc1nccc2c1[nH]nn2
• Canonical SMILES: Clc1nccc2c1[nH]nn2
• InChI: InChI=1S/C5H3ClN4/c6-5-4-3(1-2-7-5)8-10-9-4/h1-2H,(H,8,9,10)
• InChIKey: RUTXJCPJDJUCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36258-82-9
• MDL Number: MFCD13193520
• PubChem SID: 180675102
• PubChem CID: 283846

CALCULATED PROPERTIES

• Acid pKa: 7.197958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8994204
• LogD (pH = 7.4): 0.51072246
• Log P: 0.9078316
• Molar Refractivity: 37.7673 cm^3
• Polarizability: 14.8523655 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%