Toltrazuril - analytical standard , CAS No.69004-03-1

CAS: 69004-03-1 Cat. No.: T114357 Formule: C₁₈H₁₄F₃N₃O₄S Poids moléculaire: 425.38 Numéro CE: 614-893-5 PubChem CID: 68591

QUALITÉ & PURETÉ Analytical standard

Synonyms

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Spécifications et pureté

analytical standard

Informations juridiques

VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528771909

Sourires canoniques

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F

IUPAC Name

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

InChIKey

OCINXEZVIIVXFU-UHFFFAOYSA-N

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)

Isomères SMILES

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F

PubChem CID

68591

Numéro ONU

3077

Poids moléculaire

425.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Thiophenol ethers Phenoxy compounds Phenol ethers Triazinones Toluenes Alkylarylthioethers 1,3,5-triazines Heteroaromatic compounds Ureas Trihalomethanes Sulfenyl compounds Azacyclic compounds Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenol ether - Thiophenol ether - Phenoxy compound - Aryl thioether - Toluene - Triazinone - Alkylarylthioether - Triazine - 1,3,5-triazine - Heteroaromatic compound - Trihalomethane - Urea - Ether - Thioether - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Halomethane - Organic oxygen compound - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Alkyl halide - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 425.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 425.066 Da
• Monoisotopic Mass: 425.066 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1