WAY-270318 - ≥98% , CAS No.721964-48-3

CAS: 721964-48-3 Cat. No.: W418016 Formula: C₁₄H₁₄N₄OS Peso molecolare: 286.35216 PubChem CID: 3241878

GRADE & PURITY ≥98%

Synonyms

3-(4-ethoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine | 6-(methylthio)-3-p-phenetyl-[1,2,4]triazolo[4,3-b]pyridazine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

altering the lifespan of a eukaryotic organism; inhibitor of protein kinases;

Specifications

Sinonimi

3-(4-ethoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine | 6-(methylthio)-3-p-phenetyl-[1,2,4]triazolo[4,3-b]pyridazine

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: 3.191
• Legame rotabile: 4

Nomi e identificatori

• Pubchem Sid: 504762503
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762503
• Sorrisi canonici: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SC
• IUPAC Name: 3-(4-ethoxyphenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
• InChIKey: OFUCMXPHVMKRTO-UHFFFAOYSA-N
• INCHI: 1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)14-16-15-12-8-9-13(20-2)17-18(12)14/h4-9H,3H2,1-2H3
• Isomeri SMILES: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SC
• PubChem CID: 3241878
• Peso molecolare: 286.35216

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 Phenoxy compounds Phenol ethers Alkylarylthioethers Alkyl aryl ethers Pyridazines and derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - 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

Obiettivi associati (umani)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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HepG2 (196354 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 286.350 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 286.089 Da
• Monoisotopic Mass: 286.089 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 312.000
• 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