4-ethyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol , CAS No.865659-97-8

CAS: 865659-97-8 Cat. No.: E973801 Peso molecular: 333.36 PubChem CID: 1474810

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN1C(=NNC1=S)C2=CC3=C(S2)N(N=C3C(F)(F)F)C
• IUPAC Name: 4-ethyl-3-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
• InChIKey: NDPGBLUZXBKNDX-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3N5S2/c1-3-19-8(15-16-10(19)20)6-4-5-7(11(12,13)14)17-18(2)9(5)21-6/h4H,3H2,1-2H3,(H,16,20)
• Isómeros SMILES: CCN1C(=NNC1=S)C2=CC3=C(S2)N(N=C3C(F)(F)F)C
• PubChem CID: 1474810
• Peso molecular: 333.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Triazolines Triazoles Pyrazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Azole - Pyrazole - 1,2,4-triazole - Heteroaromatic compound - Triazoline - Azacycle - Organic nitrogen compound - Alkyl halide - Organosulfur compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 333.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 333.033 Da
• Monoisotopic Mass: 333.033 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 483.000
• 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