2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide
TL;DR: 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide (CAS 896825-53-9) is a chemical compound with molecular formula C20H16BrClF2N4O2S and molecular weight 527.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide, N-(2-bromo-4,6-difluorophenyl)-2-({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide, N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-(2-bromo-4,6-difluorophenyl)-2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl(1, 2,4-triazol-3-ylthio)}acetamide
| Molecular Formula | C20H16BrClF2N4O2S |
|---|---|
| Molecular Weight | 527.98 g/mol |
| LogP | 5.468 |
| Topological Polar Surface Area | 69.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 527.9834 |
| Heavy Atoms | 31 |
| Complexity | 1072.279 |
Chemical Identifiers
| CAS Number | 896825-53-9 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)COC3=CC=C(C=C3)Cl |
Product Overview
2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide (CAS 896825-53-9), with molecular formula C20H16BrClF2N4O2S and molecular weight 527.98 g/mol. IUPAC: N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide
Property Insights of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide
The XLogP value of 5.468 indicates that 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)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-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide. Following Lipinski's Rule of Five, 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)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-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide?
The CAS number of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide is 896825-53-9.
What is the molecular formula of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide?
The molecular formula of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide is C20H16BrClF2N4O2S.
What is the molecular weight of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide?
The molecular weight of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide is 527.98 g/mol.
Where can I buy 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide?
You can request a quote for 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)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-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,6-difluorophenyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.