WAY-313356 - ≥98% , CAS No.325694-03-9

CAS: 325694-03-9 Cat. No.: W416942 Fórmula: C₂₁H₁₆N₄OS Peso molecular: 372.44 PubChem CID: 1150522

GRADE & PURITY ≥98%

Synonyms

4-phenyl-5-(4-pyridinyl)-3-(benzoylmethyl)thio-4H-1,2,4-triazole

Storage

Room temperature

Visão geral

increasing stress tolerance in plants; anthelmintic and insecticidal; anthelmintic and insecticidal agents; antimicrobial activities.

Specifications

Sinónimos

4-phenyl-5-(4-pyridinyl)-3-(benzoylmethyl)thio-4H-1,2,4-triazole

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Propriedades do produto

ALogP

4.09

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

504760399

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760399

Sorrisos canónicos

C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

IUPAC Name

1-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

InChIKey

GAXBCVHTYQLWPJ-UHFFFAOYSA-N

INCHI

1S/C21H16N4OS/c26-19(16-7-3-1-4-8-16)15-27-21-24-23-20(17-11-13-22-14-12-17)25(21)18-9-5-2-6-10-18/h1-14H,15H2

SMILES isoméricas

C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

PubChem CID

1150522

Peso molecular

372.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyridyl-1,2,4-triazoles Phenyl-1,2,4-triazoles Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyltriazole - Pyridyl-1,2,4-triazole - Benzoyl - Aryl thioether - Aryl alkyl ketone - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Sulfenyl compound - Thioether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 372.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 372.104 Da
• Monoisotopic Mass: 372.104 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 473.000
• 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