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Toltrazuril

CAT: 1596-AR-T02592-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02592-01Size:100 Units
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CAS Number
69004-03-1
Synonyms
1-methyl-3- (3-methyl-4- (4- ((trifluoromethyl) thio) phenoxy) phenyl) -1,3,5-triazinane-2,4,6-trione; 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; Baycox
Molecular Formula
C18H14F3N3O4S
Molecular Weight
425.38
API Name
Toltrazuril

Chemical Information

Toltrazuril

1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione is an aromatic ether.

CAS Number69004-03-1
PubChem CID68591
IUPAC Name1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.4
XLogP4.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity655
SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
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
Chemical Structure
2D Structure
2D structure of Toltrazuril
CAS: 69004-03-1
CID: 68591
Formula: C18H14F3N3O4S
MW: 425.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass425.06571160
Monoisotopic Mass425.06571160
Topological Polar Surface Area104 Ų
Heavy Atom Count29
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B2054-5000Toltrazuril

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