3-(cinnamylthio)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole , CAS No.496776-01-3

CAS: 496776-01-3 Cat. No.: C960733 Molecular Weight: 313.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=NN=C1SC/C=C/C2=CC=CC=C2)C3=CC=CS3
• IUPAC Name: 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
• InChIKey: AWFPJHTXYCZCLP-WEVVVXLNSA-N
• INCHI: 1S/C16H15N3S2/c1-19-15(14-10-6-11-20-14)17-18-16(19)21-12-5-9-13-7-3-2-4-8-13/h2-11H,12H2,1H3/b9-5+
• Molecular Weight: 313.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Alkylarylthioethers Triazoles Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Aryl thioether - Alkylarylthioether - Azole - Thiophene - 1,2,4-triazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 313.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 313.071 Da
• Monoisotopic Mass: 313.071 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 344.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1