5-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)-4-methyl-1-(m-tolyl)-1H-imidazol-2(3H)-one , CAS No.1043908-08-2

CAS: 1043908-08-2 Cat. No.: T1267484 Molecular Weight: 305.33

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C(=C(NC2=O)C)C3=CN4C(=NC=N4)C=C3
• IUPAC Name: 5-methyl-3-(3-methylphenyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-one
• InChIKey: PGNGEFVPVWIWHS-UHFFFAOYSA-N
• INCHI: 1S/C17H15N5O/c1-11-4-3-5-14(8-11)22-16(12(2)20-17(22)23)13-6-7-15-18-10-19-21(15)9-13/h3-10H,1-2H3,(H,20,23)
• Molecular Weight: 305.33

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: Triazolopyridines Toluenes Pyridines and derivatives N-substituted imidazoles Triazoles Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylimidazole - Triazolopyridine - Toluene - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Urea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen 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: 305.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 305.128 Da
• Monoisotopic Mass: 305.128 Da
• Topological Polar Surface Area: 62.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 519.000
• 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