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

• ChemBase ID: 178714
• Molecular Formular: C18H14F3N3O5S
• Molecular Mass: 441.3810696
• Monoisotopic Mass: 441.06062622
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1)n1c(=O)n(c(=O)[nH]c1=O)C)C)S(=O)C(F)(F)F
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: QWKYIPKCLAUFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164234624
• PubChem CID: 71752615

CALCULATED PROPERTIES

• Acid pKa: 7.417617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9208739
• LogD (pH = 7.4): 3.6384516
• Log P: 3.9260328
• Molar Refractivity: 99.938 cm^3
• Polarizability: 37.640217 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T535867

Toltrazuril metabolite.

REFERENCES

• Benoit, E., et al.: Biochem. Pharmacol., 46, 2337 (1993)
• Martinez-Villalba, A., et al.: Anal. Bioanal. Chem., 397, 2893 (1993)