5-[4-(4-nitrophenyl)piperazino]-1H-1,2,4-triazol-3-amine , CAS No.339021-30-6

CAS: 339021-30-6 Cat. No.: N1245008 Peso molecular: 289.29

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=NNC(=N3)N
• IUPAC Name: 3-[4-(4-nitrophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
• InChIKey: PQNDEAVKAFVYAG-UHFFFAOYSA-N
• INCHI: 1S/C12H15N7O2/c13-11-14-12(16-15-11)18-7-5-17(6-8-18)9-1-3-10(4-2-9)19(20)21/h1-4H,5-8H2,(H3,13,14,15,16)
• Peso molecular: 289.29

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - C-nitro compound - Tertiary amine - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 289.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 289.129 Da
• Monoisotopic Mass: 289.129 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 361.000
• 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