S8X
Summary
| Name: | 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol |
| Formula: | C15 H16 N4 S |
| Formal charge: | 0 |
| Formula weight: | 284.379 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 4-(2,5-dimethylpyrrol-1-yl)-5-(phenylmethyl)-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1ccc(C)n1n1c(nnc1S)Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H16N4S/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20) |
| InChIKey | InChI | 1.06 | RELMDEQDIYEQJL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(n1n2c(nnc2S)Cc3ccccc3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(n1n2c(nnc2S)Cc3ccccc3)C |
