methyl 4-[({[4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate , CAS No.578701-63-0

CAS: 578701-63-0 Cat. No.: M938061 Molecular Weight: 417.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=CC=C3Cl
• IUPAC Name: methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• InChIKey: RBUJQAIFHTVJHF-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClN5O3S/c1-27-17(26)11-6-8-12(9-7-11)21-15(25)10-28-18-23-22-16(24(18)20)13-4-2-3-5-14(13)19/h2-9H,10,20H2,1H3,(H,21,25)
• Molecular Weight: 417.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenyl-1,2,4-triazoles Benzoic acid esters Anilides N-arylamides Benzoyl derivatives Alkylarylthioethers Chlorobenzenes Aryl chlorides Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Phenyltriazole - Phenyl-1,2,4-triazole - Benzoate ester - Anilide - N-arylamide - Aryl thioether - Benzoyl - Alkylarylthioether - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Methyl ester - 1,2,4-triazole - Heteroaromatic compound - Triazole - Azole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 417.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 417.066 Da
• Monoisotopic Mass: 417.066 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 549.000
• 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