2-(2-chloroethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 264502
• Molecular Formular: C8H8ClN3O
• Molecular Mass: 197.62162
• Monoisotopic Mass: 197.03558957
• SMILES: n12c(=O)n(nc1cccc2)CCCl
• Canonical SMILES: ClCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H8ClN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2
• InChIKey: TYQKZFOAABYLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-(2-chloroethyl)-2H,3H-[1,2,4]triazolo[3,4-a]pyridin-3-one

Database IDs

• MDL Number: MFCD08282228
• PubChem SID: 164320412
• PubChem CID: 15105340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3754578
• LogD (pH = 7.4): 1.3754578
• Log P: 1.3754578
• Molar Refractivity: 50.985 cm^3
• Polarizability: 18.494904 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%