2IY
Summary
| Name: | 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile |
| Formula: | C11 H8 Cl N3 S |
| Formal charge: | 0 |
| Formula weight: | 249.719 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15) |
| InChIKey | InChI | 1.03 | KRQSUBRVYHNKPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N |
| SMILES | CACTVS | 3.385 | CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N |
