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1-[1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one , CAS No.33821-38-4

COA

Cas Number: 33821-38-4
Molecular Weight: 235.67
PubChem CID: 24274796

In stock

Item Number

C669234

Grouped product items
SKU	Size	Availability	Price	Qty
C669234-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
C669234-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	1-[1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one \| 1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethanone \| BDBM50564904 \| STL119993 \| AKOS005716318 \| CCG-327581 \| EN300-60923 \| 1-[4-chlorophenyl]-4-acetyl-5-methyl-1,2,3-triazole \| Z445226466

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Triazoles
      - Level5 Phenyltriazoles
        Level6 Phenyl-1,2,3-triazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Triazoles
Intermediate Tree Nodes	Phenyltriazoles
Direct Parent	Phenyl-1,2,3-triazoles
Alternative Parents	Aryl alkyl ketones Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenyl-1,2,3-triazole - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Vinylogous amide - Heteroaromatic compound - Ketone - Azacycle - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-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

Associated Targets(Human)

PTGS2 Tclin Prostaglandin G/H synthase 2 (1 Activities)

Discover Target: PTGS2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethanone
INCHI	InChI=1S/C11H10ClN3O/c1-7-11(8(2)16)13-14-15(7)10-5-3-9(12)4-6-10/h3-6H,1-2H3
InChIKey	OZONUSMRKZZGLS-UHFFFAOYSA-N
Smiles	CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)C
Isomeric SMILES	CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)C
PubChem CID	24274796
Molecular Weight	235.67

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	235.670 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	235.051 Da
Monoisotopic Mass	235.051 Da
Topological Polar Surface Area	47.800 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	266.000
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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