WAY-357769 - ≥98% , CAS No.610281-88-4

CAS: 610281-88-4 Cat. No.: W417502 Fórmula: C₁₉H₁₇N₃O₄S Peso molecular: 383.42 PubChem CID: 2131519

GRADE & PURITY ≥98%

Synonyms

Ethyl 2-((5-(benzo[d][1,3]dioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

KvI.5 ion channel antagonists

Specifications

Sinónimos

Ethyl 2-((5-(benzo[d][1,3]dioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Propriedades do produto

ALogP

3.809

Ligação rotativa

7

Nomes e identificadores

Pubchem Sid

488192075

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192075

Sorrisos canónicos

CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

IUPAC Name

ethyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

InChIKey

OIQXPZMNJDSNSC-UHFFFAOYSA-N

INCHI

1S/C19H17N3O4S/c1-2-24-17(23)11-27-19-21-20-18(22(19)14-6-4-3-5-7-14)13-8-9-15-16(10-13)26-12-25-15/h3-10H,2,11-12H2,1H3

SMILES isoméricas

CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

PubChem CID

2131519

Peso molecular

383.42

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: Benzodioxoles Alkylarylthioethers Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzodioxole - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Acetal - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 383.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 383.094 Da
• Monoisotopic Mass: 383.094 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• 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