W8C
Summary
| Name: | 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| Formula: | C12 H13 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 247.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 5-phenylmethoxy-4-prop-2-enyl-1,2,4-triazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=CCn1c(S)nnc1OCc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)16-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17) |
| InChIKey | InChI | 1.06 | HQHVIDWGWBKEJO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Sc1nnc(OCc2ccccc2)n1CC=C |
| SMILES | CACTVS | 3.385 | Sc1nnc(OCc2ccccc2)n1CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCn1c(nnc1S)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCn1c(nnc1S)OCc2ccccc2 |
