2,4-Dimethyl-5-phenylimidazo[1,5-b]pyridazine-7-thiol - ≥97% , CAS No.54221-54-4

CAS: 54221-54-4 Cat. No.: D1038036 Molecular Weight: 255.340

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN2C1=C(NC2=S)C3=CC=CC=C3)C
• IUPAC Name: 2,4-dimethyl-5-phenyl-6H-imidazo[1,5-b]pyridazine-7-thione
• InChIKey: XCNWZKIENFVVGY-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3S/c1-9-8-10(2)16-17-13(9)12(15-14(17)18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,18)
• Molecular Weight: 255.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Pyridazines and derivatives N-substituted imidazoles Imidazolethiones Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylimidazole - 5-phenylimidazole - Benzenoid - Pyridazine - N-substituted imidazole - Imidazole-2-thione - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 255.340 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 255.083 Da
• Monoisotopic Mass: 255.083 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 481.000
• 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