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

CAS: 325694-03-9 Cat. No.: W423322 分子式: C₂₁H₁₆N₄OS 分子量: 372.44 PubChem CID: 1150522

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

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

Specifications

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

ALogP

4.09

回転可能な結合

6

名前と識別子

パブケム・シド

528767874

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

1150522

分子量

372.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 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