3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine hydrochloride

• ChemBase ID: 38246
• Molecular Formular: C11H13ClF3N5
• Molecular Mass: 307.7026296
• Monoisotopic Mass: 307.08115778
• SMILES: c1(nc2n(n1)c(ccn2)C1CNCCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1nn2c(n1)nccc2C1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C11H12F3N5.ClH/c12-11(13,14)9-17-10-16-5-3-8(19(10)18-9)7-2-1-4-15-6-7;/h3,5,7,15H,1-2,4,6H2;1H
• InChIKey: UXCPUILQOJYZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine hydrochloride
• Synonyms: 7-Piperidin-3-yl-2-trifluoromethyl-[1,2,4]-triazolo[1,5-a]pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD12028515
• PubChem SID: 161001553
• PubChem CID: 46737117

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4423071
• LogD (pH = 7.4): -0.4401345
• Log P: 1.8732932
• Molar Refractivity: 74.5162 cm^3
• Polarizability: 22.709455 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false