[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

• ChemBase ID: 274307
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: n12c(nnc2)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc2n(c1)cnn2
• InChI: InChI=1S/C7H4N4/c8-3-6-1-2-7-10-9-5-11(7)4-6/h1-2,4-5H
• InChIKey: PWBFVMLRMGKYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• Synonyms: [1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD09994414
• PubChem SID: 164330217
• PubChem CID: 54593117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3452541
• LogD (pH = 7.4): -0.34481168
• Log P: -0.34480605
• Molar Refractivity: 41.8742 cm^3
• Polarizability: 14.254406 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%