methyl 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylate - ≥97% , CAS No.1358573-94-0

CAS: 1358573-94-0 Cat. No.: M1031804 Peso molecular: 220.02 PubChem CID: 74890616

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NC(=N1)C(=O)OC)Br
• IUPAC Name: methyl 5-bromo-1-methyl-1,2,4-triazole-3-carboxylate
• InChIKey: QAELOVNAGOMSBP-UHFFFAOYSA-N
• INCHI: 1S/C5H6BrN3O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3
• Isómeros SMILES: CN1C(=NC(=N1)C(=O)OC)Br
• PubChem CID: 74890616
• Peso molecular: 220.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Triazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Azole - 1,2,4-triazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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

Propiedades químicas y físicas

• Peso molecular: 220.020 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.964 Da
• Monoisotopic Mass: 218.964 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 166.000
• 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