N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide , CAS No.671198-97-3

CAS: 671198-97-3 Cat. No.: N934786 Molecular Weight: 342.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NN=C4N3C=CC=C4
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
• InChIKey: XBLUSICUNLTVHV-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O3S/c21-15(9-24-16-19-18-14-3-1-2-6-20(14)16)17-8-11-4-5-12-13(7-11)23-10-22-12/h1-7H,8-10H2,(H,17,21)
• Molecular Weight: 342.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: Benzodioxoles Alkylarylthioethers Benzenoids Pyridines and derivatives Heteroaromatic compounds Triazoles Secondary carboxylic acid amides Oxacyclic compounds Sulfenyl compounds Acetals Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Triazolopyridine - Aryl thioether - Alkylarylthioether - Pyridine - Benzenoid - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Sulfenyl compound - Azacycle - Acetal - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 342.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 342.079 Da
• Monoisotopic Mass: 342.079 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 455.000
• 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