1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 273980
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c12nn[nH]c1CCCN2
• Canonical SMILES: C1CNc2c(C1)[nH]nn2
• InChI: InChI=1S/C5H8N4/c1-2-4-5(6-3-1)8-9-7-4/h1-3H2,(H2,6,7,8,9)
• InChIKey: MMVALNFEBZDYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD13176200
• PubChem SID: 164329890
• PubChem CID: 22017298

CALCULATED PROPERTIES

• Acid pKa: 14.858781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21233964
• LogD (pH = 7.4): 0.21234043
• Log P: 0.21234046
• Molar Refractivity: 36.5518 cm^3
• Polarizability: 12.155967 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%