≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice 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.
Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.
| Canonical Smiles | CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F |
|---|---|
| IUPAC Name | N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide |
| InChIKey | MMDNKTXNUZFVKD-UHFFFAOYSA-N |
| INCHI | 1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40) |
| Isomeric SMILES | CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F |
| Molecular Weight | 654.72 |
| Reaxy-Rn | 7242246 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7242246&ln= |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Phenyl-1,2,4-triazoles Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxamides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Biphenyl - Phenyltriazole - Phenyl-1,2,4-triazole - Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - 1,2,4-triazole - Triazole - Thiophene - Azole - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
| Solubility | Soluble in DMSO to 10 mM |
|---|---|
| Molecular Weight | 654.700 g/mol |
| XLogP3 | 7.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 10 |
| Exact Mass | 654.158 Da |
| Monoisotopic Mass | 654.158 Da |
| Topological Polar Surface Area | 136.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 1190.000 |
| 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 |
