1-(2H3)methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 176836
• Molecular Formular: C18H14F3N3O6S
• Molecular Mass: 457.3804696
• Monoisotopic Mass: 457.05554084
• SMILES: c1c(ccc(c1)Oc1c(cc(cc1)n1c(=O)n(c(=O)[nH]c1=O)C)C)S(=O)(=O)C(F)(F)F
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: VBUNOIXRZNJNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: 1-(^2H₃)methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)sulfonyl]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione-d3; Toltrazuril-d3 Sulfone; Ponazuril-d3

Database IDs

• PubChem SID: 164232746
• PubChem CID: 71751725

CALCULATED PROPERTIES

• Acid pKa: 7.417617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0277677
• LogD (pH = 7.4): 3.7453456
• Log P: 4.0329266
• Molar Refractivity: 99.4144 cm^3
• Polarizability: 38.282192 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P689427

Labelled analog of an Antiprotazoal, used to treat Equine Protozoal Myeloencephalitis (EPM).

REFERENCES

• Mitchell, S., et al.: J. Parasitol., 90, 639 (2004)
• Didikolu, L., et al.: J. Vet. Pharmacol. Ther., 32, 368 (2004)
• Martinez-Villalba, A., et al.: Anal. Bioanal. Chem., 397, 2893 (2004)