5-[(4-Methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde - Reagent grade , CAS No.938459-16-6

CAS: 938459-16-6 Cat. No.: M479824 Peso molecular: 209.23

GRADE & PURITY Reagent Grade

Synonyms

5-[(4-Methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde | 5-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde | AKOS013115025 | 5-((4-Methyl-4H-1,2,4-triazol-3-yl)thio)furan-2-carbaldehyde | DTXSID30651049 | BS-38668 | MFCD09055399 | 5-[(4-Met

Storage

Room temperature

Specifications

Sinónimos

5-[(4-Methyl-4H-1, 2, 4-triazol-3-yl)thio]-2-furaldehyde | 5-[(4-Methyl-4H-1, 2, 4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde | AKOS013115025 | 5-((4-Methyl-4H-1, 2, 4-triazol-3-yl)thio)furan-2-carbaldehyde | DTXSID30651049 | BS-38668 | MFCD09055399 | 5-[(4-Met

Especificaciones y pureza

Reagent grade

Información jurídica

Product of ChemBridge Corp.

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: CN1C=NN=C1SC2=CC=C(O2)C=O
• IUPAC Name: 5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde
• InChIKey: KMBWSLQWLYHFMA-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2S/c1-11-5-9-10-8(11)14-7-3-2-6(4-12)13-7/h2-5H,1H3
• Isómeros SMILES: CN1C=NN=C1SC2=CC=C(O2)C=O
• Peso molecular: 209.23
• Reaxy-Rn: 33707458
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33707458&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Aryl-aldehydes Triazoles Heteroaromatic compounds Furans Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Aryl-aldehyde - Azole - Furan - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 209.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.026 Da
• Monoisotopic Mass: 209.026 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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