5-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-benzyl-2(1H)-pyridinone , CAS No.242472-13-5

CAS: 242472-13-5 Cat. No.: A1261311 Peso molecular: 324.41 PubChem CID: 2764912

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C=CCN1C(=NNC1=S)C2=CN(C(=O)C=C2)CC3=CC=CC=C3
• IUPAC Name: 1-benzyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
• InChIKey: AMOLORWZKJFUBQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4OS/c1-2-10-21-16(18-19-17(21)23)14-8-9-15(22)20(12-14)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,19,23)
• Isómeros SMILES: C=CCN1C(=NNC1=S)C2=CN(C(=O)C=C2)CC3=CC=CC=C3
• PubChem CID: 2764912
• Peso molecular: 324.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Pyridinones Dihydropyridines Benzene and substituted derivatives Triazoles Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 324.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 324.104 Da
• Monoisotopic Mass: 324.104 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 602.000
• 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