4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-quinolinyl)-4H-1,2,4-triazole-3-thiol , CAS No.865658-27-1

CAS: 865658-27-1 Cat. No.: D945724 Molecular Weight: 362.41 PubChem CID: 1474515

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)N3C(=NNC3=S)C4=CC5=C(C=C4)N=CC=C5
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
• InChIKey: UYSAUZOSBUSRSA-UHFFFAOYSA-N
• INCHI: 1S/C19H14N4O2S/c26-19-22-21-18(13-3-5-15-12(10-13)2-1-7-20-15)23(19)14-4-6-16-17(11-14)25-9-8-24-16/h1-7,10-11H,8-9H2,(H,22,26)
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)N3C(=NNC3=S)C4=CC5=C(C=C4)N=CC=C5
• PubChem CID: 1474515
• Molecular Weight: 362.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Quinolines and derivatives Benzo-1,4-dioxanes Alkyl aryl ethers Pyridines and derivatives Para dioxins Benzenoids Triazolines Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzo-1,4-dioxane - Benzodioxane - Quinoline - Alkyl aryl ether - Para-dioxin - Pyridine - Benzenoid - Triazoline - Heteroaromatic compound - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 362.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 362.084 Da
• Monoisotopic Mass: 362.084 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 586.000
• 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