WAY-642938 - ≥95% , CAS No.851274-39-0

CAS: 851274-39-0 Cat. No.: W417864 Formule: C₂₆H₂₅N₅O₂S Poids moléculaire: 471.57 PubChem CID: 2466937

GRADE & PURITY ≥95%

Synonyms

1-(3,4-dihydro-1(2H)-quinolinyl)-2-[[4-(2-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-Ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

modulator of insect olfactory receptors; altering the lifespan of a eukaryotic organism;

Specifications

Synonymes

1-(3,4-dihydro-1(2H)-quinolinyl)-2-[[4-(2-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-Ethanone

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

ALogP

4.54

Liaison rotative

7

Noms et identifiants

Pubchem Sid

488192128

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192128

Sourires canoniques

CCOC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCC4=CC=CC=C43)C5=CN=CC=C5

IUPAC Name

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

InChIKey

GYDHJGWWPLSCAD-UHFFFAOYSA-N

INCHI

1S/C26H25N5O2S/c1-2-33-23-14-6-5-13-22(23)31-25(20-10-7-15-27-17-20)28-29-26(31)34-18-24(32)30-16-8-11-19-9-3-4-12-21(19)30/h3-7,9-10,12-15,17H,2,8,11,16,18H2,1H3

Isomères SMILES

CCOC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCCC4=CC=CC=C43)C5=CN=CC=C5

PubChem CID

2466937

Poids moléculaire

471.57

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: Phenyl-1,2,4-triazoles Hydroquinolines Phenoxy compounds Phenol ethers Alkylarylthioethers Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Tetrahydroquinoline - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Tertiary carboxylic acid amide - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Thioether - Ether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic 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

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Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 471.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 471.173 Da
• Monoisotopic Mass: 471.173 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 669.000
• 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