ethyl 2-({3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetate , CAS No.866010-93-7

CAS: 866010-93-7 Cat. No.: E981742 Molecular Weight: 324.33 PubChem CID: 3730313

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NNC(=N1)NC(=O)C2=CC=C(C=C2)F
• IUPAC Name: ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: XSOYOULBWYMABG-UHFFFAOYSA-N
• INCHI: 1S/C13H13FN4O3S/c1-2-21-10(19)7-22-13-16-12(17-18-13)15-11(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20)
• Isomeric SMILES: CCOC(=O)CSC1=NNC(=N1)NC(=O)C2=CC=C(C=C2)F
• PubChem CID: 3730313
• Molecular Weight: 324.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Alkylarylthioethers Fluorobenzenes Aryl fluorides Triazoles Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Aryl thioether - Benzoyl - Alkylarylthioether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 324.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 324.069 Da
• Monoisotopic Mass: 324.069 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 393.000
• 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