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

• ChemBase ID: 271995
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: n12c(=O)n(nc1cccc2)CCO
• Canonical SMILES: OCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H9N3O2/c12-6-5-11-8(13)10-4-2-1-3-7(10)9-11/h1-4,12H,5-6H2
• InChIKey: LQDRRKNTGUASRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12181095
• PubChem SID: 164327905
• PubChem CID: 19746016

CALCULATED PROPERTIES

• Acid pKa: 15.503007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020865867
• LogD (pH = 7.4): 0.020865863
• Log P: 0.020865867
• Molar Refractivity: 47.934 cm^3
• Polarizability: 17.277554 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%