for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1=CC=C(C=C1)C2=CSC3=NN=C(N23)SCC(=O)NC4=NSC(=N4)C5=CC=C(C=C5)Cl |
|---|---|
| IUPAC Name | N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide |
| InChIKey | YFVCQUXXRYKHQS-UHFFFAOYSA-N |
| INCHI | 1S/C20H13ClN6OS3/c21-14-8-6-13(7-9-14)17-23-18(26-31-17)22-16(28)11-30-20-25-24-19-27(20)15(10-29-19)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,26,28) |
| Molecular Weight | 485.000 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Triazolothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triazolothiazoles |
| Alternative Parents | N-arylamides Alkylarylthioethers Chlorobenzenes Aryl chlorides Triazoles Thiazoles Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organochlorides Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Triazolothiazole - Aryl thioether - N-arylamide - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azole - Thiadiazole - 1,2,4-triazole - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Carboxylic acid derivative - Azacycle - Thioether - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triazolothiazoles. These are polycyclic compounds containing a triazole ring fused to a thiazole ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Thiazole is a 6-membered ring that contains both sulfur and nitrogen. |
| External Descriptors | Not available |
| Molecular Weight | 485.000 g/mol |
|---|---|
| XLogP3 | 6.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 484 Da |
| Monoisotopic Mass | 484 Da |
| Topological Polar Surface Area | 167.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 622.000 |
| 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 |
![N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]acetamide , CAS No.690961-66-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)