ethyl 2-[4-(3-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate , CAS No.860786-50-1

CAS: 860786-50-1 Cat. No.: E994554 Peso molecular: 295.73 PubChem CID: 4367022

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CN1C(=O)N(C(=N1)C)C2=CC(=CC=C2)Cl
• IUPAC Name: ethyl 2-[4-(3-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
• InChIKey: OTIIVRBLGKHPQX-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-5-10(14)7-11/h4-7H,3,8H2,1-2H3
• Isómeros SMILES: CCOC(=O)CN1C(=O)N(C(=N1)C)C2=CC(=CC=C2)Cl
• PubChem CID: 4367022
• Peso molecular: 295.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenyl-1,2,4-triazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Phenyltriazole - Phenyl-1,2,4-triazole - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - 1,2,4-triazole - Triazole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 295.720 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 295.072 Da
• Monoisotopic Mass: 295.072 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 427.000
• 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