4-{5-methyl-4-[3-(trifluoromethyl)benzyl]-4H-1,2,4-triazol-3-yl}-1-phenyl-1H-pyrazol-5-amine , CAS No.956706-01-7

CAS: 956706-01-7 Cat. No.: M973787 Peso molecular: 398.39 PubChem CID: 1472695

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN=C(N1CC2=CC(=CC=C2)C(F)(F)F)C3=C(N(N=C3)C4=CC=CC=C4)N
• IUPAC Name: 4-[5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylpyrazol-3-amine
• InChIKey: SCTDCKQEYKHCCD-UHFFFAOYSA-N
• INCHI: 1S/C20H17F3N6/c1-13-26-27-19(17-11-25-29(18(17)24)16-8-3-2-4-9-16)28(13)12-14-6-5-7-15(10-14)20(21,22)23/h2-11H,12,24H2,1H3
• Isómeros SMILES: CC1=NN=C(N1CC2=CC(=CC=C2)C(F)(F)F)C3=C(N(N=C3)C4=CC=CC=C4)N
• PubChem CID: 1472695
• Peso molecular: 398.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Trifluoromethylbenzenes Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Alkyl fluoride - Primary amine - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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: 398.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 398.147 Da
• Monoisotopic Mass: 398.147 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 541.000
• 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