ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate - ≥95% , CAS No.867330-06-1

CAS: 867330-06-1 Cat. No.: E1018712 Peso molecular: 269.370

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC1=NNC(=S)N1C2CCCCC2
• IUPAC Name: ethyl 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate
• InChIKey: FFWGQDVNCMFKBS-UHFFFAOYSA-N
• INCHI: 1S/C12H19N3O2S/c1-2-17-11(16)8-10-13-14-12(18)15(10)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,18)
• Peso molecular: 269.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Thiosemicarbazides
          • Level6 Thiosemicarbazones

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Thiosemicarbazides
• Direct Parent: Thiosemicarbazones
• Alternative Parents: Triazolines Triazoles Heteroaromatic compounds Carboxylic acid esters Amidrazones Monocarboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiosemicarbazone - Triazoline - Heteroaromatic compound - 1,2,4-triazole - Azole - Carboxylic acid ester - Carboxylic acid amidrazone - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiosemicarbazones. These are compounds containing the thiosemicarbazone functional group obtained by replacing the carbonyl group by a thiocarbonyl 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: 269.370 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 269.12 Da
• Monoisotopic Mass: 269.12 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 364.000
• 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