WF6
Summary
| Name: | 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol |
| Formula: | C12 H14 Cl N3 O S |
| Formal charge: | 0 |
| Formula weight: | 283.777 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 5-[(2-chloranylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Sc1nnc(COc2ccccc2Cl)n1C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18) |
| InChIKey | InChI | 1.06 | GOUAPQSVDRVEON-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c(S)nnc1COc2ccccc2Cl |
| SMILES | CACTVS | 3.385 | CC(C)n1c(S)nnc1COc2ccccc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1c(nnc1S)COc2ccccc2Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1c(nnc1S)COc2ccccc2Cl |
