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

• ChemBase ID: 253454
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: n1(c(=O)n2c(n1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)n1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H6ClN3O2/c9-5-7(13)12-8(14)11-4-2-1-3-6(11)10-12/h1-4H,5H2
• InChIKey: RDZVGUBFKRSRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040517
• PubChem SID: 164309364
• PubChem CID: 16227830

CALCULATED PROPERTIES

• Acid pKa: 15.558963
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65137726
• LogD (pH = 7.4): 0.65137726
• Log P: 0.65137726
• Molar Refractivity: 51.0641 cm^3
• Polarizability: 18.65039 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%