3E2
Summary
| Name: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid |
| Formula: | C11 H8 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 260.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23 |
| InChI | InChI | 1.03 | InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18) |
| InChIKey | InChI | 1.03 | LCMDWJXBUZDEKA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13 |
| SMILES | CACTVS | 3.385 | OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O |
