3-(2-fluorophenyl)-N-phenyl[1,2,4]triazolo[4,3-c]quinazolin-5-amine , CAS No.338977-99-4

CAS: 338977-99-4 Cat. No.: F1254126 Molecular Weight: 355.38 PubChem CID: 4351763

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=NC3=CC=CC=C3C4=NN=C(N42)C5=CC=CC=C5F
• IUPAC Name: 3-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
• InChIKey: ZZKLPWAYJPXXLG-UHFFFAOYSA-N
• INCHI: 1S/C21H14FN5/c22-17-12-6-4-10-15(17)19-25-26-20-16-11-5-7-13-18(16)24-21(27(19)20)23-14-8-2-1-3-9-14/h1-13H,(H,23,24)
• Isomeric SMILES: C1=CC=C(C=C1)NC2=NC3=CC=CC=C3C4=NN=C(N42)C5=CC=CC=C5F
• PubChem CID: 4351763
• Molecular Weight: 355.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenyl-1,2,4-triazoles Triazolopyrimidines Aniline and substituted anilines Fluorobenzenes Aminopyrimidines and derivatives Aryl fluorides Heteroaromatic compounds Secondary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenyltriazole - Phenyl-1,2,4-triazole - Triazolopyrimidine - Aniline or substituted anilines - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazole - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 355.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 355.123 Da
• Monoisotopic Mass: 355.123 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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