3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine dihydrochloride

• ChemBase ID: 251360
• Molecular Formular: C12H15Cl2F3N4
• Molecular Mass: 343.1755096
• Monoisotopic Mass: 342.06258652
• SMILES: n12c(nnc2ccc(c1)C(F)(F)F)C1CNCCC1.Cl.Cl
• Canonical SMILES: FC(c1ccc2n(c1)c(nn2)C1CCCNC1)(F)F.Cl.Cl
• InChI: InChI=1S/C12H13F3N4.2ClH/c13-12(14,15)9-3-4-10-17-18-11(19(10)7-9)8-2-1-5-16-6-8;;/h3-4,7-8,16H,1-2,5-6H2;2*1H
• InChIKey: FZCYIIGGIZRWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine dihydrochloride
• IUPAC Traditional name: 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine dihydrochloride
• Synonyms: 3-piperidin-3-yl-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD07687274
• PubChem SID: 164307270
• PubChem CID: 16265105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1303349
• LogD (pH = 7.4): -1.135696
• Log P: 1.0594963
• Molar Refractivity: 66.8446 cm^3
• Polarizability: 23.49467 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%
• Salt Data: 2HCl