ethyl 2-{[3-(acetylamino)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate - ≥90% , CAS No.866010-98-2

CAS: 866010-98-2 Cat. No.: E949294 Peso molecular: 244.27 PubChem CID: 3762357

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CSC1=NNC(=N1)NC(=O)C
• IUPAC Name: ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
• InChIKey: BOKWNFQWXPNMPK-UHFFFAOYSA-N
• INCHI: 1S/C8H12N4O3S/c1-3-15-6(14)4-16-8-10-7(11-12-8)9-5(2)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)
• Isómeros SMILES: CCOC(=O)CSC1=NNC(=N1)NC(=O)C
• PubChem CID: 3762357
• Peso molecular: 244.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Alkylarylthioethers Triazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Aryl thioether - Alkylarylthioether - Azole - 1,2,4-triazole - Heteroaromatic compound - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 244.270 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 244.063 Da
• Monoisotopic Mass: 244.063 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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