2JX
Summary
| Name: | 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| Formula: | C10 H9 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 235.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione |
| OpenEye OEToolkits | 1.7.6 | 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,4-dihydro-1,2,4-triazole-5-thione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C1NN=C(N1)C2Oc3ccccc3OC2 |
| InChI | InChI | 1.03 | InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | WDUGNJIRKJHDNF-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | S=C1NN=C(N1)[C@@H]2COc3ccccc3O2 |
| SMILES | CACTVS | 3.385 | S=C1NN=C(N1)[CH]2COc3ccccc3O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3 |
