1,2,4-Triazolo(3,4-a)phthalazine, 3-mercapto-6-phenyl- , CAS No.87540-71-4

CAS: 87540-71-4 Cat. No.: T1280891 Molecular Weight: 278.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NN3C(=NNC3=S)C4=CC=CC=C42
• IUPAC Name: 6-phenyl-2H-[1,2,4]triazolo[3,4-a]phthalazine-3-thione
• InChIKey: HQTKRFAZCJOEDF-UHFFFAOYSA-N
• INCHI: 1S/C15H10N4S/c20-15-17-16-14-12-9-5-4-8-11(12)13(18-19(14)15)10-6-2-1-3-7-10/h1-9H,(H,17,20)
• Molecular Weight: 278.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 1,2,4-triazolo[3,4-a]phthalazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: 1,2,4-triazolo[3,4-a]phthalazines
• Alternative Parents: Phenylpyridazines Benzene and substituted derivatives Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-triazolo[3,4-a]phthalazine - Phenylpyridazine - Benzenoid - Pyridazine - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazolo[3,4-a]phthalazines. These are aromatic heteropolycyclic compounds containing a 1,2,4-triazole fused to and sharing a nitrogen atom with the diazine ring of a phthalazine moiety.
• 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: 278.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 278.063 Da
• Monoisotopic Mass: 278.063 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 478.000
• 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