HST
Summary
| Name: | 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE |
| Formula: | C14 H25 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 299.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 5-undecan-6-ylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1nnnc1SC(CCCCC)CCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17) |
| InChIKey | InChI | 1.03 | GROSWUGUHPUYIU-UHFFFAOYSA-N |
