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1-(2,4,6-Triisopropylphenylsulfonyl)-1,2,4-triazole - >98.0%(HPLC), high purity , CAS No.54230-60-3

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 54230-60-3
Molecular Weight: 335.47
MDL number: MFCD00014089
PubChem CID: 688654

In stock

Item Number

T138965

Grouped product items
SKU	Size	Availability	Price
T138965-1g	1g	3	$17.90
T138965-5g	5g	2	$76.90
T138965-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$346.90

View related series

Five-Membered Heterocyclic Compounds (2064) Triazoles (108)

Basic Description

Synonyms	J-502808 \| BKJMMUUBRUWPPQ-UHFFFAOYSA-N \| 1-(2,4,6-triisopropylphenylsulfonyl)-1H-1,2,4-triazole \| C93490 \| 1-(2,4,6-Triisopropylphenylsulfonyl)-1,2,4-triazole \| 1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole \| CS-W013928 \| EINECS 259-035-7 \|
Specifications & Purity	≥98%(HPLC)
Storage Temp	Argon charged
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonamides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonamides
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonamides
Alternative Parents	Phenylpropanes Cumenes Benzenesulfonyl compounds Triazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzenesulfonamide - Cumene - Phenylpropane - Benzenesulfonyl group - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,2,4-triazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
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

IUPAC Name	1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
INCHI	InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
InChIKey	BKJMMUUBRUWPPQ-UHFFFAOYSA-N
Smiles	CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC=N2)C(C)C
Isomeric SMILES	CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC=N2)C(C)C
PubChem CID	688654
Molecular Weight	335.47

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

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Analytical Chart:

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Lot Number	Certificate Type	Date	Item
E1715020	Certificate of Analysis	Oct 22, 2024	T138965

Chemical and Physical Properties

Sensitivity	Hygroscopic
Melt Point(°C)	115 °C
Molecular Weight	335.500 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	335.167 Da
Monoisotopic Mass	335.167 Da
Topological Polar Surface Area	73.200 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	467.000
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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