3-(1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 71961
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: n1cccc(c1)c1nc[nH]n1
• Canonical SMILES: c1ccc(cn1)c1n[nH]cn1
• InChI: InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h1-5H,(H,9,10,11)
• InChIKey: PFUBXXBFRUAXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-3-yl)pyridine; 3-(1H-1,2,4-triazol-5-yl)pyridine; 3-(4H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(1H-1,2,4-triazol-3-yl)pyridine; 3-(2H-1,2,4-triazol-3-yl)pyridine; 3-(4H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(1H-1,2,4-Triazol-3-yl)pyridine; 3-(1H-1,2,4-triazol-5-yl)pyridine; 3-(4H-1,2,4-triazol-3-yl)pyridine

Database IDs

• CAS Number: 23195-63-3
• MDL Number: MFCD01678563
• PubChem SID: 162037249
• PubChem CID: 211469

CALCULATED PROPERTIES

• Acid pKa: 8.128899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31003845
• LogD (pH = 7.4): -0.30072773
• Log P: -0.29857805
• Molar Refractivity: 52.1737 cm^3
• Polarizability: 15.635519 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.449

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%