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

COA

Grade & Purity:

≥98%

Cas Number: 38942-57-3
Molecular Weight: 259.37
PubChem CID: 696377
PubChem SID: 504759916

In stock

Item Number

C416696

Grouped product items
SKU	Size	Availability	Price
C416696-100mg	100mg	3	$217.90
C416696-250mg	250mg	2	$430.90
C416696-1g	1g	2	$1,374.90

Basic Description

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
Specifications & Purity	≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	diuretic agents

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	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
Description	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
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

Names and Identifiers

Pubchem Sid	504759916
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504759916
IUPAC Name	4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
INCHI	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)
InChIKey	VTLLUDFHDJESNU-UHFFFAOYSA-N
Smiles	C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
Isomeric SMILES	C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3
Molecular Weight	259.37
Reaxy-Rn	538864
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=538864&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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3 results found

Lot Number	Certificate Type	Date	Item
K2214314	Certificate of Analysis	Jul 29, 2022	C416696
K2214301	Certificate of Analysis	Jul 29, 2022	C416696
K2214313	Certificate of Analysis	Jul 29, 2022	C416696

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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