5-[1-(ethylsulfonyl)piperidin-3-yl]-4-(4-fluorobenzyl)-4H-1,2,4-triazole-3-thiol , CAS No.932807-07-3

CAS: 932807-07-3 Cat. No.: E1318121 PubChem CID: 17126955

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3=CC=C(C=C3)F
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-3-yl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
• InChIKey: QIBMXCIRRPJFMR-UHFFFAOYSA-N
• INCHI: 1S/C16H21FN4O2S2/c1-2-25(22,23)20-9-3-4-13(11-20)15-18-19-16(24)21(15)10-12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24)
• Isomeric SMILES: CCS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3=CC=C(C=C3)F
• Alternate CAS: 932807-07-3
• PubChem CID: 17126955

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Piperidines Organosulfonamides Organic sulfonamides Aryl fluorides Triazolines Triazoles Sulfonyls Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Piperidine - Organic sulfonic acid amide - Organosulfonic acid amide - Azole - Triazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - 1,2,4-triazole - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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: 384.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 384.109 Da
• Monoisotopic Mass: 384.109 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 627.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1