WAY-356516 - ≥95% , CAS No.309266-55-5

CAS: 309266-55-5 Cat. No.: W417498 Fórmula: C₂₂H₂₃ClN₄OS Peso molecular: 426.96 PubChem CID: 1514989

GRADE & PURITY ≥95%

Synonyms

2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-cyclohexyl-Acetamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

N-linked glycan biosynthesis modulators

Specifications

Sinónimos

2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-cyclohexyl-Acetamide

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

5.567

Contagem HBD

1

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

488191913

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191913

Sorrisos canónicos

C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Cl

IUPAC Name

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

InChIKey

RKGHJCVNXGKBSF-UHFFFAOYSA-N

INCHI

1S/C22H23ClN4OS/c23-17-13-11-16(12-14-17)21-25-26-22(27(21)19-9-5-2-6-10-19)29-15-20(28)24-18-7-3-1-4-8-18/h2,5-6,9-14,18H,1,3-4,7-8,15H2,(H,24,28)

SMILES isoméricas

C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Cl

PubChem CID

1514989

Peso molecular

426.96

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: Chlorobenzenes Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 427.000 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 426.128 Da
• Monoisotopic Mass: 426.128 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 519.000
• 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