WAY-270329 - ≥98% , CAS No.721964-51-8

CAS: 721964-51-8 Cat. No.: W418017 Formula: C₂₁H₁₈FN₅O₂S Peso molecolare: 423.5 PubChem CID: 18554166

GRADE & PURITY ≥98%

Synonyms

2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-fluorophenyl)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

inhibitor of protein kinases

Specifications

Sinonimi

2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-fluorophenyl)acetamide

Specifiche e purezza

≥98%

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

≥98%

Proprietà del prodotto

• ALogP: 4.033
• Conteggio HBD: 1
• Legame rotabile: 7

Nomi e identificatori

• Pubchem Sid: 488199636
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199636
• Sorrisi canonici: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)F
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• InChIKey: DYSBYAQONKIWMX-UHFFFAOYSA-N
• INCHI: 1S/C21H18FN5O2S/c1-2-29-17-9-3-14(4-10-17)21-25-24-18-11-12-20(26-27(18)21)30-13-19(28)23-16-7-5-15(22)6-8-16/h3-12H,2,13H2,1H3,(H,23,28)
• Isomeri SMILES: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)F
• PubChem CID: 18554166
• Peso molecolare: 423.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridazines Anilides N-arylamides Phenol ethers Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Fluorobenzenes Aryl fluorides Pyridazines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Anilide - Phenoxy compound - Aryl thioether - Phenol ether - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 423.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 423.117 Da
• Monoisotopic Mass: 423.117 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 558.000
• 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