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

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

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

increasing stress tolerance in plants

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

• ALogP: 3.178
• Legame rotabile: 5

Nomi e identificatori

• Pubchem Sid: 488191340
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191340
• Sorrisi canonici: 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
• Isomeri SMILES: CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3
• PubChem CID: 736264
• Peso molecolare: 344.82

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 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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