4-fluorobenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide , CAS No.312278-29-8

CAS: 312278-29-8 Cat. No.: F974274 Peso molecular: 310.35 PubChem CID: 5714946

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC=C(C=C4)F
• IUPAC Name: 3-[(4-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
• InChIKey: DBCNWZGUMHWQMH-UHFFFAOYSA-N
• INCHI: 1S/C16H11FN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21)
• Isómeros SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC=C(C=C4)F
• PubChem CID: 5714946
• Peso molecular: 310.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Fluorobenzenes Alkylarylthioethers Aryl fluorides 1,2,4-triazines Pyrroles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl thioether - Fluorobenzene - Halobenzene - Alkylarylthioether - 1,2,4-triazine - Aryl halide - Benzenoid - Triazine - Monocyclic benzene moiety - Aryl fluoride - Pyrrole - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 310.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 310.069 Da
• Monoisotopic Mass: 310.069 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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