CL-302396 - 10mM in DMSO , CAS No.38942-57-3

CAS: 38942-57-3 Cat. No.: C423799 Summenformel: C₁₄H₁₇N₃S Molekulargewicht: 259.37

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

diuretic agents

Specifications

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Pubchem Sid: 528763768
• Kanonisches Lächeln: 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)
• Isomere SMILES: C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
• Molekulargewicht: 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
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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