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

CAS: 325694-03-9 Cat. No.: W423322 Formule: C₂₁H₁₆N₄OS Poids moléculaire: 372.44 PubChem CID: 1150522

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

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

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

• ALogP: 4.09
• Liaison rotative: 6

Noms et identifiants

• Pubchem Sid: 528767874
• Sourires canoniques: 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
• Isomères SMILES: C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
• PubChem CID: 1150522
• Poids moléculaire: 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
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 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