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

• ChemBase ID: 261212
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: n12c(=O)n(nc1cccc2)CCCN
• Canonical SMILES: NCCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C9H12N4O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7,10H2
• InChIKey: QFSWXZCTAOENQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11126491
• PubChem SID: 164317122
• PubChem CID: 43184095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.999566
• LogD (pH = 7.4): -1.9601119
• Log P: -0.026056191
• Molar Refractivity: 54.4569 cm^3
• Polarizability: 19.978434 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 39°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%