WAY-348215 - ≥95% , CAS No.562831-78-1

CAS: 562831-78-1 Cat. No.: W417481 Summenformel: C₂₂H₁₉N₅OS Molekulargewicht: 401.48 PubChem CID: 2082761

GRADE & PURITY ≥95%

Synonyms

2-((4-Benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

increasing stress tolerance in plants

Specifications

Synonyme

2-((4-Benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥95%

Produkteigenschaften

• ALogP: 3.477
• HBD-Zahl: 1
• Rotationsfähige Bindung: 7

Namen und Kennungen

• Pubchem Sid: 488192062
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192062
• Kanonisches Lächeln: C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)C4=CC=NC=C4
• IUPAC Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
• InChIKey: OVQXQSZCUUMTSV-UHFFFAOYSA-N
• INCHI: 1S/C22H19N5OS/c28-20(24-19-9-5-2-6-10-19)16-29-22-26-25-21(18-11-13-23-14-12-18)27(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,24,28)
• Isomere SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)C4=CC=NC=C4
• PubChem CID: 2082761
• Molekulargewicht: 401.48

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: Anilides N-arylamides Alkylarylthioethers Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Anilide - Aryl thioether - N-arylamide - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - Heteroaromatic compound - 1,2,4-triazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Azacycle - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - 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: 401.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 401.131 Da
• Monoisotopic Mass: 401.131 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 503.000
• 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