LKK
Summary
| Name: | 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid |
| Formula: | C16 H21 Br N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 445.331 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25) |
| InChIKey | InChI | 1.03 | XOALJRIEKUWYNB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O |
