N-[(Furan-2-yl)methyl]-2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide , CAS No.325693-57-0

CAS: 325693-57-0 Cat. No.: N982218 Molecular Weight: 391.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CC=CO3)C4=CC=NC=C4
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• InChIKey: DAAQKDNTWHJYNF-UHFFFAOYSA-N
• INCHI: 1S/C20H17N5O2S/c26-18(22-13-17-7-4-12-27-17)14-28-20-24-23-19(15-8-10-21-11-9-15)25(20)16-5-2-1-3-6-16/h1-12H,13-14H2,(H,22,26)
• Molecular Weight: 391.400

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: Phenyl-1,2,4-triazoles Alkylarylthioethers Benzene and substituted derivatives Heteroaromatic compounds Furans Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Phenyl-1,2,4-triazole - Phenyltriazole - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Furan - Heteroaromatic compound - Triazole - 1,2,4-triazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Oxacycle - Azacycle - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen 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: 391.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 391.11 Da
• Monoisotopic Mass: 391.11 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 499.000
• 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