6-(1H-1,2,4-triazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 252867
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: n1(ncnc1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)n1cncn1
• InChI: InChI=1S/C8H5N5/c9-3-7-1-2-8(11-4-7)13-6-10-5-12-13/h1-2,4-6H
• InChIKey: RONSSOSFWUUHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,2,4-triazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(1H-1,2,4-triazol-1-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD01936059
• PubChem SID: 164308777
• PubChem CID: 2746728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6053617
• LogD (pH = 7.4): 0.6054252
• Log P: 0.60542595
• Molar Refractivity: 47.472 cm^3
• Polarizability: 16.813156 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%