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Molecule
Toltrazuril
CAS: 69004-03-1 · C18H14F3N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69004-03-1
- Molecular Formula
- C18H14F3N3O4S
- Molecular Mass
- 425.39 g/mol
Identifiers
CAS Registry Number
69004-03-1
SMILES
Cc1cc(-n2c(=O)nc(O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1
InChI Key
OCINXEZVIIVXFU-UHFFFAOYSA-N
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)
Names and Synonyms
- Toltrazuril Common Name
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]- Synonym
- 1-Methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione Synonym
- BAY-Vi 9142 Synonym
- Toltrazuril Synonym
- Baycox Synonym
- Deltazuril Synonym
- 1-Methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.39 g/mol | CAS Common Chemistry |
| 425.3880000000001 g/mol | RDKit | |
| 425.388 g/mol | RDKit | |
| 425.381 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)N(C(=O)N1C2=CC=C(OC3=CC=C(SC(F)(F)F)C=C3)C(=C2)C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OCINXEZVIIVXFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Toltrazuril | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.35000000000001 Ų | RDKit |
| 86.35 Ų | RDKit | |
| LogP | 3.349420000000001 | RDKit |
| 3.3494 | RDKit | |
| Molar Refractivity | 99.90480000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 425.06571158800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 425.39 g/mol. Edit any field — others recompute live.
