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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CCS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3=CC=C(C=C3)F |
|---|---|
| IUPAC Name | 3-(1-ethylsulfonylpiperidin-3-yl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione |
| InChIKey | QIBMXCIRRPJFMR-UHFFFAOYSA-N |
| INCHI | 1S/C16H21FN4O2S2/c1-2-25(22,23)20-9-3-4-13(11-20)15-18-19-16(24)21(15)10-12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24) |
| Isómeros SMILES | CCS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3=CC=C(C=C3)F |
| CAS alternativo | 932807-07-3 |
| PubChem CID | 17126955 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Piperidines Organosulfonamides Organic sulfonamides Aryl fluorides Triazolines Triazoles Sulfonyls Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fluorobenzene - Aryl fluoride - Aryl halide - Piperidine - Organic sulfonic acid amide - Organosulfonic acid amide - Azole - Triazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - 1,2,4-triazole - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 384.500 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 384.109 Da |
| Monoisotopic Mass | 384.109 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 627.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-[1-(ethylsulfonyl)piperidin-3-yl]-4-(4-fluorobenzyl)-4H-1,2,4-triazole-3-thiol , CAS No.932807-07-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)