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 | CCOC(=O)C1=C(N2C(=NC(=N2)C(F)(F)F)N=C1)C=CN(C)C |
|---|---|
| IUPAC Name | ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate |
| InChIKey | XBPYTWQRBLAPKF-AATRIKPKSA-N |
| INCHI | 1S/C13H14F3N5O2/c1-4-23-10(22)8-7-17-12-18-11(13(14,15)16)19-21(12)9(8)5-6-20(2)3/h5-7H,4H2,1-3H3/b6-5+ |
| Isomeric SMILES | CCOC(=O)C1=C(N2C(=NC(=N2)C(F)(F)F)N=C1)/C=C/N(C)C |
| PubChem CID | 56760858 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Triazolopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triazolopyrimidines |
| Alternative Parents | Pyrimidinecarboxylic acids Vinylogous amides Triazoles Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Enamines Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Triazolopyrimidine - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Enamine - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl fluoride - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 329.280 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Exact Mass | 329.11 Da |
| Monoisotopic Mass | 329.11 Da |
| Topological Polar Surface Area | 72.600 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 457.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![ethyl 7-[(E)-2-(dimethylamino)vinyl]-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate , CAS No.1235515-23-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)