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

• ChemBase ID: 282676
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: n1nc2c([nH]1)CNCC2
• Canonical SMILES: C1NCc2c(C1)nn[nH]2
• InChI: InChI=1S/C5H8N4/c1-2-6-3-5-4(1)7-9-8-5/h6H,1-3H2,(H,7,8,9)
• InChIKey: GIIMNWTYRGWBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176189
• PubChem SID: 180668207
• PubChem CID: 12037654

CALCULATED PROPERTIES

• Acid pKa: 9.925445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9614046
• LogD (pH = 7.4): -1.2314142
• Log P: -0.64224046
• Molar Refractivity: 33.9597 cm^3
• Polarizability: 12.522859 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.963

Product Information

• Purity: 95%