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

• ChemBase ID: 241606
• Molecular Formular: C10H14ClN5
• Molecular Mass: 239.70466
• Monoisotopic Mass: 239.09377315
• SMILES: n12c(nnc1cncc2)C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)c1nnc2n1ccnc2.Cl
• InChI: InChI=1S/C10H13N5.ClH/c1-3-11-4-2-8(1)10-14-13-9-7-12-5-6-15(9)10;/h5-8,11H,1-4H2;1H
• InChIKey: OUYKPNMENQUFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421907
• PubChem SID: 164297516
• PubChem CID: 71756821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4101253
• LogD (pH = 7.4): -3.6932137
• Log P: -1.1919321
• Molar Refractivity: 58.868 cm^3
• Polarizability: 21.453094 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%