WAY-607505 - ≥97% , CAS No.663212-78-0

CAS: 663212-78-0 Cat. No.: W417627 Summenformel: C₁₅H₁₃BrN₄S Molekulargewicht: 361.26 PubChem CID: 1296639

GRADE & PURITY ≥97%

Synonyms

4-(5-((4-Bromobenzyl)thio)-4-methyl-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; SOD inhibitor; altering the lifespan of a eukaryotic organism;

Specifications

Synonyme

4-(5-((4-Bromobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)pyridine

Spezifikationen & Reinheit

≥97%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥97%

Produkteigenschaften

ALogP

3.589

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

528768160

Kanonisches Lächeln

CN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3=CC=NC=C3

IUPAC Name

4-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

InChIKey

CZQKLBYEPOIHMC-UHFFFAOYSA-N

INCHI

1S/C15H13BrN4S/c1-20-14(12-6-8-17-9-7-12)18-19-15(20)21-10-11-2-4-13(16)5-3-11/h2-9H,10H2,1H3

Isomere SMILES

CN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3=CC=NC=C3

PubChem CID

1296639

Molekulargewicht

361.26

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: Bromobenzenes Alkylarylthioethers Aryl bromides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Aryl thioether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 361.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 360.004 Da
• Monoisotopic Mass: 360.004 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 319.000
• 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