ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate , CAS No.860612-58-4

CAS: 860612-58-4 Cat. No.: E945782 Molecular Weight: 340.18 PubChem CID: 1487802

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C(=O)N(C(=N1)C)C2=CC=C(C=C2)Br
• IUPAC Name: ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
• InChIKey: HVBBQXYUUJISKI-UHFFFAOYSA-N
• INCHI: 1S/C13H14BrN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
• Isomeric SMILES: CCOC(=O)CN1C(=O)N(C(=N1)C)C2=CC=C(C=C2)Br
• PubChem CID: 1487802
• Molecular Weight: 340.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Bromobenzenes Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Phenyltriazole - Phenyl-1,2,4-triazole - Halobenzene - Bromobenzene - Aryl bromide - 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 - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 340.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 339.022 Da
• Monoisotopic Mass: 339.022 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 419.000
• 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