5-(4-bromo-3-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione , CAS No.1221792-04-6

CAS: 1221792-04-6 Cat. No.: B1304651 Peso molecular: 288.14 PubChem CID: 50853233

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NNC1=S)C2=CC(=C(C=C2)Br)F
• IUPAC Name: 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
• InChIKey: XDHNFVSDXZTFMS-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
• Isómeros SMILES: CN1C(=NNC1=S)C2=CC(=C(C=C2)Br)F
• PubChem CID: 50853233
• Peso molecular: 288.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Triazoline - Heteroaromatic compound - Azacycle - Organobromide - Organofluoride - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 288.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 286.953 Da
• Monoisotopic Mass: 286.953 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 310.000
• 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