3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine hydrochloride

• ChemBase ID: 268974
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: n12c(nnc1cccc2)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1nnc2n1cccc2.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-2-7-15-10(5-1)13-14-11(15)9-4-3-6-12-8-9;/h1-2,5,7,9,12H,3-4,6,8H2;1H
• InChIKey: JHFVADPASHYPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine hydrochloride
• Synonyms: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD16496208
• PubChem SID: 164324884
• PubChem CID: 54592566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0083363
• LogD (pH = 7.4): -2.0146518
• Log P: 0.18164784
• Molar Refractivity: 60.8709 cm^3
• Polarizability: 22.328703 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%