Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ 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 | Fc1ccc(c(c1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C(C)C |
|---|---|
| IUPAC Name | 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one |
| InChIKey | KKZVYGIANGOHBS-UHFFFAOYSA-N |
| INCHI | 1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3 |
| Isomeric SMILES | CC1=C(N=NN1C2=C(C=C(C=C2)F)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C |
| PubChem CID | 15985251 |
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 | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,3-triazoles |
| Alternative Parents | Isoindolones Isoindoles Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenyl-1,2,3-triazole - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
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| Molecular Weight | 368.400 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 368.145 Da |
| Monoisotopic Mass | 368.145 Da |
| Topological Polar Surface Area | 51.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 562.000 |
| 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 |
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