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

• ChemBase ID: 71960
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1nccc(c1)c1nc[nH]n1
• Canonical SMILES: n1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C7H6N4/c1-3-8-4-2-6(1)7-9-5-10-11-7/h1-5H,(H,9,10,11)
• InChIKey: OYJDWYWNACFAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14803-99-7
• MDL Number: MFCD01678564
• PubChem SID: 162037248
• PubChem CID: 203621

CALCULATED PROPERTIES

• Acid pKa: 9.886193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3071328
• LogD (pH = 7.4): -0.29999578
• Log P: -0.29857805
• Molar Refractivity: 52.1737 cm^3
• Polarizability: 15.633164 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.08

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%