3-benzyl-7-piperazin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine - ≥95% , CAS No.941867-95-4

CAS: 941867-95-4 Cat. No.: B983398 Peso molecular: 295.340

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C2=NC=NC3=C2N=NN3CC4=CC=CC=C4
• IUPAC Name: 3-benzyl-7-piperazin-1-yltriazolo[4,5-d]pyrimidine
• InChIKey: ZYNHVOMFAZYLHZ-UHFFFAOYSA-N
• INCHI: 1S/C15H17N7/c1-2-4-12(5-3-1)10-22-15-13(19-20-22)14(17-11-18-15)21-8-6-16-7-9-21/h1-5,11,16H,6-10H2
• Peso molecular: 295.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Triazolopyrimidines Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Triazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Triazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 295.340 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 295.155 Da
• Monoisotopic Mass: 295.155 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 354.000
• 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