3-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(3-chlorobenzyl)-2(1H)-pyridinone , CAS No.242472-30-6

CAS: 242472-30-6 Cat. No.: A1251796 Molecular Weight: 358.85 PubChem CID: 1473304

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C=CCN1C(=NNC1=S)C2=CC=CN(C2=O)CC3=CC(=CC=C3)Cl
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
• InChIKey: KTJHSPNDWFEPTP-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClN4OS/c1-2-8-22-15(19-20-17(22)24)14-7-4-9-21(16(14)23)11-12-5-3-6-13(18)10-12/h2-7,9-10H,1,8,11H2,(H,20,24)
• Isomeric SMILES: C=CCN1C(=NNC1=S)C2=CC=CN(C2=O)CC3=CC(=CC=C3)Cl
• PubChem CID: 1473304
• Molecular Weight: 358.85

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Pyridinones Dihydropyridines Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Azole - Triazole - Lactam - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 358.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 358.066 Da
• Monoisotopic Mass: 358.066 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 643.000
• 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