Bms-195270 , CAS No.202822-23-9

CAS: 202822-23-9 Cat. No.: B987725 분자식: C₁₅H₉ClF₃N₃O₂ 분자량: 355.700

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Specifications

보관 조건

Store at -20°C

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: C1=CC=C(C(=C1)C2=NN(C(=O)N2)C3=C(C=CC(=C3)Cl)O)C(F)(F)F
• IUPAC Name: 2-(5-chloro-2-hydroxyphenyl)-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
• InChIKey: PHWHYZMFGGOJEU-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClF3N3O2/c16-8-5-6-12(23)11(7-8)22-14(24)20-13(21-22)9-3-1-2-4-10(9)15(17,18)19/h1-7,23H,(H,20,21,24)
• 분자량: 355.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Triazolones
• Direct Parent: Aryl 1,2,4-triazolones
• Alternative Parents: Phenyl-1,2,4-triazoles Trifluoromethylbenzenes P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl 1,2,4-triazol-3-one - Phenyltriazole - Phenyl-1,2,4-triazole - Trifluoromethylbenzene - 4-halophenol - 4-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl 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

화학 및 물리적 특성

• 분자량: 355.700 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 355.034 Da
• Monoisotopic Mass: 355.034 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 529.000
• 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