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

• ChemBase ID: 266989
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: n1(c2c(C#N)cccn2)ncnc1
• Canonical SMILES: N#Cc1cccnc1n1cncn1
• InChI: InChI=1S/C8H5N5/c9-4-7-2-1-3-11-8(7)13-6-10-5-12-13/h1-3,5-6H
• InChIKey: DXMJLLQDQULJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941595
• PubChem SID: 164322899
• PubChem CID: 24702432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60536337
• LogD (pH = 7.4): 0.6054252
• Log P: 0.60542595
• Molar Refractivity: 47.472 cm^3
• Polarizability: 16.81904 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.619

Product Information

• Purity: 95%