2RD
Summary
| Name: | 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid |
| Synonyms: | 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole |
| Formula: | C15 H27 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 313.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 5-dodecylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1nnnc1SCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCSc1[nH]nnc1C(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCSc1[nH]nnc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18) |
| InChIKey | InChI | 1.03 | IEZPFPQAXAREGM-UHFFFAOYSA-N |
