ethyl 5-hydroxy-5-(trifluoromethyl)-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

• ChemBase ID: 253788
• Molecular Formular: C9H9F3N4O3
• Molecular Mass: 278.1879696
• Monoisotopic Mass: 278.06267483
• SMILES: C1(n2c(NC=C1C(=O)OCC)nnc2)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C1=CNc2n(C1(O)C(F)(F)F)cnn2
• InChI: InChI=1S/C9H9F3N4O3/c1-2-19-6(17)5-3-13-7-15-14-4-16(7)8(5,18)9(10,11)12/h3-4,18H,2H2,1H3,(H,13,15)
• InChIKey: QKYCHJBVUUHMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-5-(trifluoromethyl)-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-5-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-hydroxy-5-(trifluoromethyl)-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09389742
• PubChem SID: 164309698
• PubChem CID: 17476061

CALCULATED PROPERTIES

• Acid pKa: 8.365162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3995155
• LogD (pH = 7.4): 0.35577655
• Log P: 0.4004121
• Molar Refractivity: 58.7764 cm^3
• Polarizability: 20.541107 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%