1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 61077
• Molecular Formular: C8H5F3N4O2
• Molecular Mass: 246.1461096
• Monoisotopic Mass: 246.03646008
• SMILES: n12c(nc(n1)C(F)(F)F)ncc(c2O)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2n(c1O)nc(n2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2/c1-3(16)4-2-12-7-13-6(8(9,10)11)14-15(7)5(4)17/h2,17H,1H3
• InChIKey: CCLNLZJQVLNBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-hydroxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• Synonyms: 1-[7-Hydroxy-2-(trifluoromethyl)[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl]ethanone

Database IDs

• MDL Number: MFCD19103605
• PubChem SID: 162026818
• PubChem CID: 50878132

CALCULATED PROPERTIES

• Acid pKa: 8.818367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7834785
• LogD (pH = 7.4): 1.767952
• Log P: 1.7836803
• Molar Refractivity: 60.8765 cm^3
• Polarizability: 17.524237 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false