WAY-270329 - 10mM in DMSO , CAS No.721964-51-8

CAS: 721964-51-8 Cat. No.: W425662 Molecular Weight: 423.5 PubChem CID: 18554166

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

inhibitor of protein kinases

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 4.033
• HBD Count: 1
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 528767740
• Canonical Smiles: 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)
• Isomeric SMILES: CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)F
• PubChem CID: 18554166
• Molecular Weight: 423.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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