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

CAS: 562831-78-1 Cat. No.: W417481 Formula: C₂₂H₁₉N₅OS Peso molecolare: 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

Panoramica

increasing stress tolerance in plants

Specifications

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Proprietà del prodotto

• ALogP: 3.477
• Conteggio HBD: 1
• Legame rotabile: 7

Nomi e identificatori

• Pubchem Sid: 488192062
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192062
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)C4=CC=NC=C4
• PubChem CID: 2082761
• Peso molecolare: 401.48

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: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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