5-methyl-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 231881
• Molecular Formular: C7H5F3N4O
• Molecular Mass: 218.1360096
• Monoisotopic Mass: 218.04154546
• SMILES: n12c(nc(n1)C(F)(F)F)[nH]c(cc2=O)C
• Canonical SMILES: FC(c1nc2n(n1)c(=O)cc([nH]2)C)(F)F
• InChI: InChI=1S/C7H5F3N4O/c1-3-2-4(15)14-6(11-3)12-5(13-14)7(8,9)10/h2H,1H3,(H,11,12,13)
• InChIKey: RCFXSBDEUTWHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-Methyl-2-trifluoromethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD01846630
• PubChem SID: 164287791
• PubChem CID: 518310

CALCULATED PROPERTIES

• Acid pKa: 10.476705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.195575
• LogD (pH = 7.4): 2.1952283
• Log P: 2.1955795
• Molar Refractivity: 47.6747 cm^3
• Polarizability: 15.435828 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.681

Product Information

• Purity: 95%