W5C
Summary
| Name: | 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
| Formula: | C11 H11 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 233.29 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cnnc1SCC(=O)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3 |
| InChIKey | InChI | 1.06 | MQPQQMUJJODTTJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnnc1SCC(=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | Cn1cnnc1SCC(=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnnc1SCC(=O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnnc1SCC(=O)c2ccccc2 |
