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

CAS: 521281-98-1 Cat. No.: W417560 Molecular Weight: 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

Overview

increasing stress tolerance in plants

Specifications

Synonyms

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

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: 5.287
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488192100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192100
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=NC=C4
• PubChem CID: 2358991
• Molecular Weight: 396.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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