4-benzyl-5-{[(2-methylphenyl)thio]methyl}-4H-1,2,4-triazole-3-thiol , CAS No.650593-67-2

CAS: 650593-67-2 Cat. No.: B1026158 PubChem CID: 847890

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1SCC2=NNC(=S)N2CC3=CC=CC=C3
• IUPAC Name: 4-benzyl-3-[(2-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
• InChIKey: DPURKJKBWFERDJ-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3S2/c1-13-7-5-6-10-15(13)22-12-16-18-19-17(21)20(16)11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,21)
• Isomeric SMILES: CC1=CC=CC=C1SCC2=NNC(=S)N2CC3=CC=CC=C3
• PubChem CID: 847890

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Toluenes Alkylarylthioethers Triazolines Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophenol ether - Aryl thioether - Toluene - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazoline - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 327.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 327.086 Da
• Monoisotopic Mass: 327.086 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 418.000
• 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