5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.198841-45-1

CAS: 198841-45-1 Cat. No.: C1261160 Peso molecular: 308.81 PubChem CID: 1478814

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NNC1=S)C2=CSC(=N2)C3=CC=C(C=C3)Cl
• IUPAC Name: 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
• InChIKey: BHEODMWSZHOYFQ-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN4S2/c1-17-10(15-16-12(17)18)9-6-19-11(14-9)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,16,18)
• Isómeros SMILES: CN1C(=NNC1=S)C2=CSC(=N2)C3=CC=C(C=C3)Cl
• PubChem CID: 1478814
• Peso molecular: 308.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Triazolines Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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

Propiedades químicas y físicas

• Peso molecular: 308.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 307.996 Da
• Monoisotopic Mass: 307.996 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 395.000
• 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