(E)-6-(2-methoxystyryl)-3-(pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole , CAS No.874466-36-1

CAS: 874466-36-1 Cat. No.: E1234205 Molecular Weight: 335.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1/C=C/C2=NN3C(=NN=C3S2)C4=CN=CC=C4
• IUPAC Name: 6-[(E)-2-(2-methoxyphenyl)ethenyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• InChIKey: RWNJMKSNYILDKQ-CMDGGOBGSA-N
• INCHI: 1S/C17H13N5OS/c1-23-14-7-3-2-5-12(14)8-9-15-21-22-16(19-20-17(22)24-15)13-6-4-10-18-11-13/h2-11H,1H3/b9-8+
• Molecular Weight: 335.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Triazoles Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Thiadiazole - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole 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

Chemical and Physical Properties

• Molecular Weight: 335.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 335.084 Da
• Monoisotopic Mass: 335.084 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 451.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1