≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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(=CC=C1)C2=NNC(=S)N2CC(=C)C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 3-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione |
| InChIKey | PUBFRHXTIKNIPW-UHFFFAOYSA-N |
| INCHI | 1S/C13H14N4O2S/c1-8(2)7-16-12(14-15-13(16)20)10-6-4-5-9(3)11(10)17(18)19/h4-6H,1,7H2,2-3H3,(H,15,20) |
| Molecular Weight | 290.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,4-triazoles |
| Alternative Parents | Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Triazolines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 290.340 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 290.084 Da |
| Monoisotopic Mass | 290.084 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 471.000 |
| 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 |
