≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
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 | CC1=C(C(=NN1CSC2=NN=C(N2N)C(F)F)C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine |
| InChIKey | UDSNNHAUPITKHR-UHFFFAOYSA-N |
| INCHI | 1S/C9H11F2N7O2S/c1-4-6(18(19)20)5(2)16(15-4)3-21-9-14-13-8(7(10)11)17(9)12/h7H,3,12H2,1-2H3 |
| Isomeric SMILES | CC1=C(C(=NN1CSC2=NN=C(N2N)C(F)F)C)[N+](=O)[O-] |
| PubChem CID | 7018646 |
| Molecular Weight | 319.29 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | Nitroaromatic compounds Alkylarylthioethers Triazoles Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organic salts Organofluorides Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Nitroaromatic compound - Alkylarylthioether - Azole - Pyrazole - 1,2,4-triazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organic salt - Alkyl fluoride - Organic cation - Aromatic heteromonocyclic 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 | 319.290 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Exact Mass | 319.066 Da |
| Monoisotopic Mass | 319.066 Da |
| Topological Polar Surface Area | 146.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 388.000 |
| 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 |
![3-(difluoromethyl)-5-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]thio}-4H-1,2,4-triazol-4-amine - ≥95% , CAS No.925179-62-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)