2-(3-methyl-1H-1,2,4-triazol-5-yl)pyridine

• ChemBase ID: 260239
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1c([nH]nc1C)c1ncccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C8H8N4/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3,(H,10,11,12)
• InChIKey: BJDVHKDTPXZGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08539789
• PubChem SID: 164316149
• PubChem CID: 12787364

CALCULATED PROPERTIES

• Acid pKa: 8.480759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3538069
• LogD (pH = 7.4): 1.3206297
• Log P: 1.3542581
• Molar Refractivity: 56.1166 cm^3
• Polarizability: 17.393373 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%