1-(2H3)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 157707
• Molecular Formular: C18H14F3N3O4S
• Molecular Mass: 425.3816696
• Monoisotopic Mass: 425.0657116
• SMILES: Cn1c(=O)[nH]c(=O)n(c1=O)c1ccc(c(c1)C)Oc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
• InChIKey: OCINXEZVIIVXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: 1-(^2H₃)methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1-Methyl-d3-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Toltrazuril-(N-methyl-d3); 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione-d3; BAY-Vi 9142-d3; Baycox-d3; Toltrazuril-d3

Database IDs

• MDL Number: MFCD20264916
• PubChem SID: 162251844
• PubChem CID: 71312601

CALCULATED PROPERTIES

• Acid pKa: 7.417617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.047775
• LogD (pH = 7.4): 4.7653527
• Log P: 5.0529337
• Molar Refractivity: 98.5663 cm^3
• Polarizability: 37.012524 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18D3H11F3N3O4S

DETAILS

Sigma Aldrich - 35388

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T535852

Labelled analog of a triazinetrione anticoccidial. Coccidiostat.

REFERENCES

• Eberts, T., et al.: Clin. Chem., 25, 1440 (1979)
• Goodwin, M., et al.: Avian Dis., 29, 630 (1979)
• Sorensen, S., et al.: Clin. Chim. Acta, 264, 103 (1979)
• Conway, D., et al.: Poult. Sci., 280, 426 (1979)