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 | C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NNC(=N3)N |
|---|---|
| IUPAC Name | 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide |
| InChIKey | HXWRXGRMOXKZRG-UHFFFAOYSA-N |
| INCHI | 1S/C12H13N5O3S/c13-11-15-12(17-16-11)21-5-10(18)14-4-7-1-2-8-9(3-7)20-6-19-8/h1-3H,4-6H2,(H,14,18)(H3,13,15,16,17) |
| Molecular Weight | 307.33 |
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 | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Alkylarylthioethers Benzenoids Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Acetals Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Sulfenyl compound - Azacycle - Thioether - Acetal - Carboxylic acid derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary amine - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 307.330 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 307.074 Da |
| Monoisotopic Mass | 307.074 Da |
| Topological Polar Surface Area | 140.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 375.000 |
| 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 |
![2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide , CAS No.452961-91-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)