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Molecule
Diclazuril
CAS: 101831-37-2 · C17H9Cl3N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101831-37-2
- Molecular Formula
- C17H9Cl3N4O2
- Molecular Mass
- 407.64 g/mol
Identifiers
CAS Registry Number
101831-37-2
SMILES
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(O)nc2=O)cc1Cl
InChI Key
ZSZFUDFOPOMEET-UHFFFAOYSA-N
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)
Names and Synonyms
- Diclazuril Common Name
- Benzeneacetonitrile, 2,6-dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)- Synonym
- 2,6-Dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)benzeneacetonitrile Synonym
- R 64433 Synonym
- Diclazuril Synonym
- Clinacox Synonym
- P 64433 Synonym
- Vecoxan Synonym
- Nuoqiu Synonym
- 2-(4-Chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.64 g/mol | CAS Common Chemistry |
| 407.6440000000001 g/mol | RDKit | |
| 407.644 g/mol | RDKit | |
| 407.635 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.80000000000001 Ų | RDKit |
| 91.8 Ų | RDKit | |
| 86.02 Ų | chempirical lib | |
| LogP | 3.948780000000002 | RDKit |
| 3.9488 | RDKit | |
| Molar Refractivity | 98.22180000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 405.979108568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 407.64 g/mol. Edit any field — others recompute live.
