ethyl {[4-allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio}acetate , CAS No.324057-24-1

CAS: 324057-24-1 Cat. No.: E983232 Molecular Weight: 348.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NN=C(N1CC=C)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: OELUWCNENVJYDI-UHFFFAOYSA-N
• INCHI: 1S/C15H16N4O4S/c1-3-9-18-14(11-5-7-12(8-6-11)19(21)22)16-17-15(18)24-10-13(20)23-4-2/h3,5-8H,1,4,9-10H2,2H3
• Molecular Weight: 348.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Alkylarylthioethers Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxoazanium - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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

Chemical and Physical Properties

• Molecular Weight: 348.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 348.089 Da
• Monoisotopic Mass: 348.089 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 451.000
• 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