2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetonitrile

• ChemBase ID: 267337
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: n12c(=O)n(nc1cccc2)CC#N
• Canonical SMILES: N#CCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H6N4O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,6H2
• InChIKey: HPSBWXNZWVLWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetonitrile
• Synonyms: 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD09944984
• PubChem SID: 164323247
• PubChem CID: 24705571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24690005
• LogD (pH = 7.4): 0.24690005
• Log P: 0.24690005
• Molar Refractivity: 46.7056 cm^3
• Polarizability: 16.50026 Å^3
• Polar Surface Area: 59.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%