4-methyl-5-[3-(3-pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]-4H-1,2,4-triazole-3-thiol , CAS No.551921-19-8

CAS: 551921-19-8 Cat. No.: M974160 Molecular Weight: 393.41 PubChem CID: 3752955

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=NNC1=S)C2=C(C3=C(S2)C=C(C=N3)C(F)(F)F)C4=CN=CC=C4
• IUPAC Name: 4-methyl-3-[3-pyridin-3-yl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]-1H-1,2,4-triazole-5-thione
• InChIKey: UCICTXASSIZLEY-UHFFFAOYSA-N
• INCHI: 1S/C16H10F3N5S2/c1-24-14(22-23-15(24)25)13-11(8-3-2-4-20-6-8)12-10(26-13)5-9(7-21-12)16(17,18)19/h2-7H,1H3,(H,23,25)
• Isomeric SMILES: CN1C(=NNC1=S)C2=C(C3=C(S2)C=C(C=N3)C(F)(F)F)C4=CN=CC=C4
• PubChem CID: 3752955
• Molecular Weight: 393.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Pyridines and derivatives Triazolines Triazoles Thiophenes Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Pyridine - Azole - Triazoline - Heteroaromatic compound - 1,2,4-triazole - Thiophene - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 393.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 393.033 Da
• Monoisotopic Mass: 393.033 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 599.000
• 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