1-(4-Allyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-carbazol-9-yl-propan-2-ol , CAS No.328015-29-8

CAS: 328015-29-8 Cat. No.: A933393 Peso molecular: 430.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CCN1C(=NN=C1SCC(CN2C3=CC=CC=C3C4=CC=CC=C42)O)C5=CC=CO5
• IUPAC Name: 1-carbazol-9-yl-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
• InChIKey: WRIXKIOESWXNQA-UHFFFAOYSA-N
• INCHI: 1S/C24H22N4O2S/c1-2-13-27-23(22-12-7-14-30-22)25-26-24(27)31-16-17(29)15-28-20-10-5-3-8-18(20)19-9-4-6-11-21(19)28/h2-12,14,17,29H,1,13,15-16H2
• Peso molecular: 430.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Indoles Alkylarylthioethers Substituted pyrroles Benzenoids Triazoles Heteroaromatic compounds Furans Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Aryl thioether - Alkylarylthioether - Substituted pyrrole - Benzenoid - Azole - Furan - Pyrrole - 1,2,4-triazole - Heteroaromatic compound - Secondary alcohol - Thioether - Sulfenyl compound - Azacycle - Oxacycle - Organic nitrogen compound - Organopnictogen compound - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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

Propiedades químicas y físicas

• Peso molecular: 430.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 430.146 Da
• Monoisotopic Mass: 430.146 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 588.000
• 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