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

• ChemBase ID: 271935
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: n12c(=O)n(nc1cccc2)CCCO
• Canonical SMILES: OCCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C9H11N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,13H,3,6-7H2
• InChIKey: XOVDGSIREHLHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12186713
• PubChem SID: 164327845
• PubChem CID: 43509745

CALCULATED PROPERTIES

• Acid pKa: 15.92881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.080825604
• LogD (pH = 7.4): 0.080825604
• Log P: 0.080825604
• Molar Refractivity: 52.7994 cm^3
• Polarizability: 19.104832 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%