N-(5-phenyl-1,2,4-thiadiazol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide , CAS No.667912-86-9

CAS: 667912-86-9 Cat. No.: N934456 Peso molecular: 368.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC(=NS2)NC(=O)CSC3=NN=C4N3C=CC=C4
• IUPAC Name: N-(5-phenyl-1,2,4-thiadiazol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
• InChIKey: DUSVKYPBTYVAAS-UHFFFAOYSA-N
• INCHI: 1S/C16H12N6OS2/c23-13(10-24-16-20-19-12-8-4-5-9-22(12)16)17-15-18-14(25-21-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21,23)
• Peso molecular: 368.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: N-arylamides Alkylarylthioethers Pyridines and derivatives Benzene and substituted derivatives Triazoles Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Aryl thioether - N-arylamide - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Thiadiazole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Thioether - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 368.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 368.051 Da
• Monoisotopic Mass: 368.051 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 464.000
• 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