WAY-313356 - 10mM in DMSO , CAS No.325694-03-9

CAS: 325694-03-9 Cat. No.: W423322 Summenformel: C₂₁H₁₆N₄OS Molekulargewicht: 372.44 PubChem CID: 1150522

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

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

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

4.09

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

528767874

Kanonisches Lächeln

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

Isomere SMILES

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

PubChem CID

1150522

Molekulargewicht

372.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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