I2W
Summary
| Name: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one |
| Formula: | C14 H16 Cl N5 O S |
| Formal charge: | 0 |
| Formula weight: | 337.828 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1~{H}-1,2,4-triazol-3-ylsulfanyl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18) |
| InChIKey | InChI | 1.06 | RMTODJAENUIFJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3 |
| SMILES | CACTVS | 3.385 | Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3 |
