N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide , CAS No.452951-67-6

CAS: 452951-67-6 Cat. No.: N973919 Molecular Weight: 292.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NC=NN3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
• InChIKey: RLDKWHREDLJPSY-UHFFFAOYSA-N
• INCHI: 1S/C12H12N4O3S/c17-11(6-20-12-13-7-14-16-12)15-8-1-2-9-10(5-8)19-4-3-18-9/h1-2,5,7H,3-4,6H2,(H,15,17)(H,13,14,16)
• Molecular Weight: 292.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: N-arylamides Alkylarylthioethers Alkyl aryl ethers Para dioxins Benzenoids Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Aryl thioether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Para-dioxin - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 292.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 292.063 Da
• Monoisotopic Mass: 292.063 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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