ER9
Summary
| Name: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid |
| Formula: | C12 H9 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 299.245 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[5-(1,2,4-triazol-4-yl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18) |
| InChIKey | InChI | 1.03 | JGTCMCVJBJKSBL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O |
