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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=C(C=C(S2)C3=NN=C(N3C)SCC#C)C(=N1)C(F)(F)F |
|---|---|
| IUPAC Name | 1-methyl-5-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole |
| InChIKey | IDFWJCUNWVMQIL-UHFFFAOYSA-N |
| INCHI | 1S/C13H10F3N5S2/c1-4-5-22-12-18-17-10(20(12)2)8-6-7-9(13(14,15)16)19-21(3)11(7)23-8/h1,6H,5H2,2-3H3 |
| Isomeric SMILES | CN1C2=C(C=C(S2)C3=NN=C(N3C)SCC#C)C(=N1)C(F)(F)F |
| PubChem CID | 3780285 |
| Molecular Weight | 357.38 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | 2,3,5-trisubstituted thiophenes Alkylarylthioethers Triazoles Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - 2,3,5-trisubstituted thiophene - Alkylarylthioether - Azole - Pyrazole - Thiophene - 1,2,4-triazole - Heteroaromatic compound - Acetylide - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 357.400 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 357.033 Da |
| Monoisotopic Mass | 357.033 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 496.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![1-methyl-5-[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole - CAS No(338747-67-4) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/9/M988488.jpg)