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

• ChemBase ID: 157482
• Molecular Formular: C18H14F3N3O4S
• Molecular Mass: 425.3816696
• Monoisotopic Mass: 425.0657116
• SMILES: Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
• 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-methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: toltrazuril
• Synonyms: 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; BAY-Vi 9142; Toltrazuril; 1-Methyl-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; Baycox; Toltrazuril; 1-甲基-3-{3-甲基-4-[4-(三氟甲硫基)苯氧基]苯基}-1,3,5-三嗪-2,4,6(1H,3H,5H)-三酮; 托曲珠利; 托三嗪

Database IDs

• CAS Number: 69004-03-1
• MDL Number: MFCD00867201
• PubChem SID: 162251619; 24860756
• PubChem CID: 68591

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: 37.012505 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 194-196°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 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
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C18H14F3N3O4S

DETAILS

Sigma Aldrich - 34000

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

Toronto Research Chemicals - T535850

A triazinetrione anticoccidial. Coccidiostat.

REFERENCES

• Conway, D., et al.: Poult. Sci., 280, 426 (1979)
• 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)