5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol , CAS No.4046-70-2

CAS: 4046-70-2 Cat. No.: M1367877 Molecular Weight: 216.26 EC Number: 672-254-6 PubChem CID: 685094

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C3=NNC(=S)N=C31
• IUPAC Name: 5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
• InChIKey: RZYGCPYYIBGBCX-UHFFFAOYSA-N
• INCHI: 1S/C10H8N4S/c1-14-7-5-3-2-4-6(7)8-9(14)11-10(15)13-12-8/h2-5H,1H3,(H,11,13,15)
• Isomeric SMILES: CN1C2=CC=CC=C2C3=NNC(=S)N=C31
• PubChem CID: 685094
• Molecular Weight: 216.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Triazinethiones N-methylpyrroles Benzenoids 1,2,4-triazines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Triazinethione - N-methylpyrrole - Substituted pyrrole - Triazine - 1,2,4-triazine - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 216.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 216.047 Da
• Monoisotopic Mass: 216.047 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 374.000
• 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