N~1~,N~1~-diethyl-N~2~-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]-1,2-ethanediamine , CAS No.383148-74-1

CAS: 383148-74-1 Cat. No.: N965963 Peso molecular: 339.360

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CCNC1=C(N=NC(=N1)C2=CC=CC=C2)C(F)(F)F
• IUPAC Name: N',N'-diethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
• InChIKey: UTLPQHBSNOQSJP-UHFFFAOYSA-N
• INCHI: 1S/C16H20F3N5/c1-3-24(4-2)11-10-20-15-13(16(17,18)19)22-23-14(21-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,21,23)
• Peso molecular: 339.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Benzenoid - Imidolactam - 1,2,4-triazine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• 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: 339.360 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 339.167 Da
• Monoisotopic Mass: 339.167 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 356.000
• 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