6-Bromo-3-(methylthio)-[1,2,4]triazolo[4,3-a]pyridine - ≥98% , CAS No.941294-56-0

CAS: 941294-56-0 Cat. No.: B188478 Peso molecular: 244.1

GRADE & PURITY ≥98%

Synonyms

FT-0685482 | A859554 | 6-bromo-3-(methylthio)-1,2,4-Triazolo[4,3-a]pyridine | BS-23423 | 6-bromo-3-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine | 6-Bromo-3-(methylthio)-[1,2,4]triazolo[4,3-a]pyridine | 6-Bromo-3-(methylthio)[1,2,4]triazolo[4,3-a]pyridine

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0685482 | A859554 | 6-bromo-3-(methylthio)-1, 2, 4-Triazolo[4, 3-a]pyridine | BS-23423 | 6-bromo-3-methylsulfanyl-[1, 2, 4]triazolo[4, 3-a]pyridine | 6-Bromo-3-(methylthio)-[1, 2, 4]triazolo[4, 3-a]pyridine | 6-Bromo-3-(methylthio)[1, 2, 4]triazolo[4, 3-a]pyridine

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CSC1=NN=C2N1C=C(C=C2)Br
• IUPAC Name: 6-bromo-3-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine
• InChIKey: XHKNWSSERCJVBK-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrN3S/c1-12-7-10-9-6-3-2-5(8)4-11(6)7/h2-4H,1H3
• Isómeros SMILES: CSC1=NN=C2N1C=C(C=C2)Br
• Peso molecular: 244.1
• Reaxy-Rn: 62267250
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62267250&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: Alkylarylthioethers Pyridines and derivatives Aryl bromides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Aryl thioether - Alkylarylthioether - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazole - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organobromide - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

Propiedades químicas y físicas

• Peso molecular: 244.110 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.947 Da
• Monoisotopic Mass: 242.947 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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