2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 259500
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n12c(=O)n(nc1CCCC2)CCCN
• Canonical SMILES: NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C9H16N4O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-7,10H2
• InChIKey: BJIMLKYZBPCONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-(3-aminopropyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridin-3-one

Database IDs

• MDL Number: MFCD11858072
• PubChem SID: 164315410
• PubChem CID: 39869105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1514688
• LogD (pH = 7.4): -2.1120145
• Log P: -0.17795873
• Molar Refractivity: 53.2705 cm^3
• Polarizability: 20.470592 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%