1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone , CAS No.332169-82-1

CAS: 332169-82-1 Cat. No.: M975979 Peso molecular: 249.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)CSC2=NC=NN2
• IUPAC Name: 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
• InChIKey: UAGDMDMGLFBFPG-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2S/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
• Peso molecular: 249.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkylarylthioethers Alkyl aryl ethers Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Aryl alkyl ketone - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thioether - Ether - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 249.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 249.057 Da
• Monoisotopic Mass: 249.057 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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