WAY-604439 - ≥98% , CAS No.521281-98-1

CAS: 521281-98-1 Cat. No.: W417560 Fórmula: C₂₀H₁₄ClFN₄S Peso molecular: 396.87 PubChem CID: 2358991

GRADE & PURITY ≥98%

Synonyms

4-(5-((2-Chloro-6-fluorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

increasing stress tolerance in plants

Specifications

Sinónimos

4-(5-((2-Chloro-6-fluorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

5.287

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

488192100

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192100

Sorrisos canónicos

C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=NC=C4

IUPAC Name

4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

InChIKey

DOEXDLBKXKSGQU-UHFFFAOYSA-N

INCHI

1S/C20H14ClFN4S/c21-17-7-4-8-18(22)16(17)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)15-5-2-1-3-6-15/h1-12H,13H2

SMILES isoméricas

C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=NC=C4

PubChem CID

2358991

Peso molecular

396.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Fluorobenzenes Chlorobenzenes Alkylarylthioethers Aryl fluorides Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Aryl thioether - Chlorobenzene - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azole - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 396.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 396.061 Da
• Monoisotopic Mass: 396.061 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 461.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 521281-98-1, the molecular formula is C20H14ClFN4S, and the molecular weight is 396.87 g/mol. InChIKey DOEXDLBKXKSGQU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.