2-propynyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide , CAS No.332110-23-3

CAS: 332110-23-3 Cat. No.: P1036324 Molecular Weight: 240.29 PubChem CID: 6411022

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C#CCSC1=NC2=C(C3=CC=CC=C3N2)N=N1
• IUPAC Name: 3-prop-2-ynylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
• InChIKey: DLPWCQRBWSQNFS-UHFFFAOYSA-N
• INCHI: 1S/C12H8N4S/c1-2-7-17-12-14-11-10(15-16-12)8-5-3-4-6-9(8)13-11/h1,3-6H,7H2,(H,13,14,16)
• Isomeric SMILES: C#CCSC1=NC2=C(C3=CC=CC=C3N2)N=N1
• PubChem CID: 6411022
• Molecular Weight: 240.29

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: Alkylarylthioethers Benzenoids 1,2,4-triazines Pyrroles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl thioether - Alkylarylthioether - 1,2,4-triazine - Benzenoid - Triazine - Heteroaromatic compound - Pyrrole - Acetylide - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen 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: 240.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.047 Da
• Monoisotopic Mass: 240.047 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• 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