methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 862116-69-6) is a chemical compound with molecular formula C28H28N4O3S and molecular weight 500.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-(2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate, methyl 4-(2-{5-[4-(tert-butyl)phenyl]-4-phenyl-1,2,4-triazol-3-ylthio}acetylam ino)benzoate, methyl 4-[({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, Methyl 4-[[2-[[4-phenyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C28H28N4O3S |
|---|---|
| Molecular Weight | 500.19 g/mol |
| LogP | 5.7492 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 500.1882 |
| Heavy Atoms | 36 |
| Complexity | 1342.5677 |
Chemical Identifiers
| CAS Number | 862116-69-6 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)C(=O)OC |
Product Overview
methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 862116-69-6), with molecular formula C28H28N4O3S and molecular weight 500.19 g/mol. IUPAC: methyl 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 5.7492 indicates that methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 862116-69-6.
What is the molecular formula of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C28H28N4O3S.
What is the molecular weight of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 500.19 g/mol.
Where can I buy methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-((5-(4-(tert-butyl)phenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.