WAY-604440 - ≥98% , CAS No.501113-03-7

CAS: 501113-03-7 Cat. No.: W417561 Formula: C₁₆H₁₃ClN₄OS Molecular Weight: 344.82 PubChem CID: 736264

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

increasing stress tolerance in plants

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

ALogP

3.178

Rotatable Bond

5

Names and Identifiers

Pubchem Sid

488191340

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191340

Canonical Smiles

CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3

IUPAC Name

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

InChIKey

LDWGYAHJXWYJSA-UHFFFAOYSA-N

INCHI

1S/C16H13ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-10-14(22)11-2-4-13(17)5-3-11/h2-9H,10H2,1H3

Isomeric SMILES

CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3

PubChem CID

736264

Molecular Weight

344.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyridyl-1,2,4-triazoles Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Alkylarylthioethers Aryl chlorides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Pyridyl-1,2,4-triazole - Pyridyltriazole - Aryl thioether - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Organoheterocyclic compound - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 344.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 344.05 Da
• Monoisotopic Mass: 344.05 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 400.000
• 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