5-[2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethyl]-2H-tetrazole , CAS No.1005566-25-5

CAS: 1005566-25-5 Cat. No.: C1301818 Peso molecular: 226.67 PubChem CID: 7017247

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1CCC2=NNN=N2)C)Cl
• IUPAC Name: 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2H-tetrazole
• InChIKey: NXVJJURZKZSPDJ-UHFFFAOYSA-N
• INCHI: 1S/C8H11ClN6/c1-5-8(9)6(2)15(12-5)4-3-7-10-13-14-11-7/h3-4H2,1-2H3,(H,10,11,13,14)
• Isómeros SMILES: CC1=C(C(=NN1CCC2=NNN=N2)C)Cl
• PubChem CID: 7017247
• Peso molecular: 226.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Tetrazoles Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Heteroaromatic compound - Tetrazole - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride 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: 226.670 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 226.073 Da
• Monoisotopic Mass: 226.073 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 215.000
• 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