3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-5H-[1,2,4]triazino[5,6-b]indole , CAS No.6411021

CAS: 6411021 Cat. No.: D951829 Molecular Weight: 350.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(OC2=CC=CC=C2O1)CSC3=NC4=C(C5=CC=CC=C5N4)N=N3
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
• InChIKey: UVCVHOGBJLEXSN-UHFFFAOYSA-N
• INCHI: 1S/C18H14N4O2S/c1-2-6-13-12(5-1)16-17(19-13)20-18(22-21-16)25-10-11-9-23-14-7-3-4-8-15(14)24-11/h1-8,11H,9-10H2,(H,19,20,22)
• Molecular Weight: 350.400

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: Indoles Alkylarylthioethers Alkyl aryl ethers Para dioxins Benzenoids 1,2,4-triazines Pyrroles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Indole - Indole or derivatives - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Para-dioxin - 1,2,4-triazine - Benzenoid - Triazine - Heteroaromatic compound - Pyrrole - Ether - Oxacycle - Azacycle - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - 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: 350.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 350.084 Da
• Monoisotopic Mass: 350.084 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1