2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide
TL;DR: 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide (CAS 849028-72-4) is a chemical compound with molecular formula C22H20ClF3N4O2S and molecular weight 496.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-{[5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-{5-[(4-methylphenoxy)methyl]-4-prop-2 -enyl(1,2,4-triazol-3-ylthio)}acetamide
| Molecular Formula | C22H20ClF3N4O2S |
|---|---|
| Molecular Weight | 496.09 g/mol |
| LogP | 5.75452 |
| Topological Polar Surface Area | 69.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 496.09476 |
| Heavy Atoms | 33 |
| Complexity | 1133.6599 |
Chemical Identifiers
| CAS Number | 849028-72-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)NC3=C(C=C(C=C3)Cl)C(F)(F)F |
Product Overview
2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide (CAS 849028-72-4), with molecular formula C22H20ClF3N4O2S and molecular weight 496.09 g/mol. IUPAC: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide
Property Insights of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide
The XLogP value of 5.75452 indicates that 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.04 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide. Following Lipinski's Rule of Five, 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide?
The CAS number of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide is 849028-72-4.
What is the molecular formula of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide?
The molecular formula of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide is C22H20ClF3N4O2S.
What is the molecular weight of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide?
The molecular weight of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide is 496.09 g/mol.
Where can I buy 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide?
You can request a quote for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-chloro-2-(trifluoromethyl)phenyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.