4-cyclohexyl-5-phenyl-2H-1,2,4-triazole-3-thione - ≥98% , CAS No.38942-57-3

CAS: 38942-57-3 Cat. No.: C416696 Peso molecular: 259.37

GRADE & PURITY ≥98%

Synonyms

4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione | 4-Cyclohexyl-5-phenyl-4H-[1,2,4]triazole-3-thiol | AG-205/12230062 | AKOS000678520 | LS-06082 | MFCD01408815 | AKOS001613788 | CL-302396 | SCHEMBL1104432 | 4-cyclohexyl-5-phenyl-2,4-dihydro-3H-1,2,4-triaz

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

diuretic agents

Specifications

Sinónimos

4-cyclohexyl-3-phenyl-1H-1, 2, 4-triazole-5-thione | 4-Cyclohexyl-5-phenyl-4H-[1, 2, 4]triazole-3-thiol | AG-205/12230062 | AKOS000678520 | LS-06082 | MFCD01408815 | AKOS001613788 | CL-302396 | SCHEMBL1104432 | 4-cyclohexyl-5-phenyl-2, 4-dihydro-3H-1, 2, 4-triaz

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759916
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759916
• Sonrisas canónicas: C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
• IUPAC Name: 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
• InChIKey: VTLLUDFHDJESNU-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18)
• Isómeros SMILES: C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
• Peso molecular: 259.37
• Reaxy-Rn: 538864
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=538864&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Benzene and substituted derivatives Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzenoid - Monocyclic benzene moiety - Triazoline - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 259.370 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 259.114 Da
• Monoisotopic Mass: 259.114 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 341.000
• 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