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

CAS: 521281-98-1 Cat. No.: W417560 Summenformel: C₂₀H₁₄ClFN₄S Molekulargewicht: 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

Übersicht

increasing stress tolerance in plants

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

5.287

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

488192100

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

PubChem CID

2358991

Molekulargewicht

396.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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

Häufig gestellte Fragen

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.