WAY-642424 - ≥98% , CAS No.851396-73-1

CAS: 851396-73-1 Cat. No.: W418248 Summenformel: C₁₉H₁₄FN₅OS Molekulargewicht: 379.4107632 PubChem CID: 2457892

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Casein kinase 1δ inhibitors

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

3.68

HBD-Zahl

1

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

504760747

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760747

Kanonisches Lächeln

C1=CNC(=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC=NC=C4

IUPAC Name

2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

InChIKey

NVGJFMZPKBOXQD-UHFFFAOYSA-N

INCHI

1S/C19H14FN5OS/c20-14-3-5-15(6-4-14)25-18(13-7-10-21-11-8-13)23-24-19(25)27-12-17(26)16-2-1-9-22-16/h1-11,22H,12H2

Isomere SMILES

C1=CNC(=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC=NC=C4

PubChem CID

2457892

Molekulargewicht

379.4107632

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Aryl alkyl ketones Fluorobenzenes Alkylarylthioethers Substituted pyrroles Aryl fluorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Pyridyl-1,2,4-triazole - Phenyl-1,2,4-triazole - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Azole - Pyrrole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Ketone - Thioether - Sulfenyl compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 379.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 379.09 Da
• Monoisotopic Mass: 379.09 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 498.000
• 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