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

• ChemBase ID: 57501
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: [nH]1cnc(n1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1n[nH]cn1
• InChI: InChI=1S/C7H6N4/c1-2-4-8-6(3-1)7-9-5-10-11-7/h1-5H,(H,9,10,11)
• InChIKey: PVMLJDLTWMGZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23195-62-2
• MDL Number: MFCD13188589
• PubChem SID: 162062264
• PubChem CID: 10898842

CALCULATED PROPERTIES

• Acid pKa: 9.143588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1162946
• LogD (pH = 7.4): 1.1087688
• Log P: 1.1163918
• Molar Refractivity: 51.8017 cm^3
• Polarizability: 15.639719 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.659

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%