WON
Summary
| Name: | 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol |
| Formula: | C11 H9 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 263.272 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol |
| OpenEye OEToolkits | 2.0.7 | 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1nc(S)nnc1Cc1ccc2OCOc2c1 |
| InChI | InChI | 1.06 | InChI=1S/C11H9N3O3S/c15-10-7(13-14-11(18)12-10)3-6-1-2-8-9(4-6)17-5-16-8/h1-2,4H,3,5H2,(H2,12,14,15,18) |
| InChIKey | InChI | 1.06 | ATKLJSCKYYOCDK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1nc(S)nnc1Cc2ccc3OCOc3c2 |
| SMILES | CACTVS | 3.385 | Oc1nc(S)nnc1Cc2ccc3OCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2 |
