J02
Summary
| Name: | 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid |
| Formula: | C14 H17 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 383.38 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25) |
| InChIKey | InChI | 1.03 | SEUUEKSOVBZGDT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O |
