KCV
Summary
| Name: | 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| Formula: | C12 H12 Cl N3 O S |
| Formal charge: | 0 |
| Formula weight: | 281.761 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 5-[(4-chloranylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Sc1nnc(COc2ccc(Cl)cc2)n1CC=C |
| InChI | InChI | 1.06 | InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18) |
| InChIKey | InChI | 1.06 | DGUCHXFAQSKIJN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Sc1nnc(COc2ccc(Cl)cc2)n1CC=C |
| SMILES | CACTVS | 3.385 | Sc1nnc(COc2ccc(Cl)cc2)n1CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCn1c(nnc1S)COc2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCn1c(nnc1S)COc2ccc(cc2)Cl |
