N-(3,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]acetamide , CAS No.650884

CAS: 650884 Cat. No.: N945020 Molecular Weight: 339.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3)C
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• InChIKey: MLSGAEHCRDQLAR-UHFFFAOYSA-N
• INCHI: 1S/C17H17N5OS/c1-11-3-4-14(9-12(11)2)19-15(23)10-24-17-20-16(21-22-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
• Molecular Weight: 339.400

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: Anilides o-Xylenes N-arylamides Alkylarylthioethers Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Anilide - N-arylamide - Aryl thioether - Xylene - O-xylene - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - 1,2,4-triazole - Heteroaromatic compound - Triazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Thioether - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - 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: 339.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 339.115 Da
• Monoisotopic Mass: 339.115 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 418.000
• 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