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Diclazuril
CAS: 101831-37-2 | C17H9Cl3N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101831-37-2
Molecular Formula:
C17H9Cl3N4O2
Molecular Mass:
407.64 g/mol
Names and Synonyms:
Diclazuril
Benzeneacetonitrile, 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-
2,6-Dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile
R 64433
Diclazuril
Clinacox
P 64433
Vecoxan
Nuoqiu
2-(4-Chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(O)nc2=O)cc1Cl
InChI:
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.64 g/mol | CAS Common Chemistry |
| 407.6440000000001 g/mol | RDKit | |
| 405.979108568 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC=C(Cl)C=C1)C2=C(Cl)C=C(C=C2Cl)N3N=CC(=O)NC3=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=ZSZFUDFOPOMEET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diclazuril | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.80000000000001 Ų | RDKit |
| LogP | 3.948780000000002 | RDKit |
| Molar Refractivity | 98.22180000000003 | RDKit |
