2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide , CAS No.314260-30-5

CAS: 314260-30-5 Cat. No.: M948314 Peso molecular: 416.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=NN=C(N2C3=CC=CC=C13)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F
• IUPAC Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• InChIKey: MKELAJPPTVJEHI-UHFFFAOYSA-N
• INCHI: 1S/C20H15F3N4OS/c1-12-9-17-25-26-19(27(17)16-8-3-2-7-15(12)16)29-11-18(28)24-14-6-4-5-13(10-14)20(21,22)23/h2-10H,11H2,1H3,(H,24,28)
• Peso molecular: 416.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Triazolopyridines Anilides N-arylamides Alkylarylthioethers Methylpyridines Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Organofluorides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Quinoline - Triazolopyridine - Anilide - Aryl thioether - N-arylamide - Alkylarylthioether - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - 1,2,4-triazole - Triazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Thioether - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 416.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 416.092 Da
• Monoisotopic Mass: 416.092 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• 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