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

• ChemBase ID: 261221
• Molecular Formular: C9H13ClN4O
• Molecular Mass: 228.67872
• Monoisotopic Mass: 228.07778874
• SMILES: n12c(=O)n(nc1cccc2)CCCN.Cl
• Canonical SMILES: NCCCn1nc2n(c1=O)cccc2.Cl
• InChI: InChI=1S/C9H12N4O.ClH/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13;/h1-2,4,6H,3,5,7,10H2;1H
• InChIKey: DKPCAPPYTZMPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912820
• PubChem SID: 164317131
• PubChem CID: 45791740

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: 225 - 227°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%