QG0
Summary
| Name: | 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol |
| Formula: | C11 H13 Cl N4 S |
| Formal charge: | 0 |
| Formula weight: | 268.766 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Sc1nnc(CNc2ccccc2Cl)n1CC |
| InChI | InChI | 1.06 | InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17) |
| InChIKey | InChI | 1.06 | TWWWWNNKPGGRSE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1c(S)nnc1CNc2ccccc2Cl |
| SMILES | CACTVS | 3.385 | CCn1c(S)nnc1CNc2ccccc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c(nnc1S)CNc2ccccc2Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c(nnc1S)CNc2ccccc2Cl |
