4-Chlorobenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide - ≥90% , CAS No.309272-95-5

CAS: 309272-95-5 Cat. No.: C1009973 Molecular Weight: 326.81 PubChem CID: 5290645

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC=C(C=C4)Cl
• IUPAC Name: 3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
• InChIKey: XMZKPFHSMJBQKF-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClN4S/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)
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC=C(C=C4)Cl
• PubChem CID: 5290645
• Molecular Weight: 326.81

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Chlorobenzenes Alkylarylthioethers Aryl chlorides 1,2,4-triazines Pyrroles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - 1,2,4-triazine - Aryl halide - Benzenoid - Triazine - Monocyclic benzene moiety - Aryl chloride - Pyrrole - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 326.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 326.039 Da
• Monoisotopic Mass: 326.039 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