OQU
Summary
| Name: | 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol |
| Formula: | C10 H6 Br F3 N4 S |
| Formal charge: | 0 |
| Formula weight: | 351.146 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C10H6BrF3N4S/c11-7-3-1-2-6(4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5+ |
| InChIKey | InChI | 1.06 | VLJIPDZUVTZJIE-PJQLUOCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1nnc(S)n1/N=C/c2cccc(Br)c2 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1nnc(S)n1N=Cc2cccc(Br)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)Br)/C=N/n2c(nnc2S)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)Br)C=Nn2c(nnc2S)C(F)(F)F |
