methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 861111-92-4) is a chemical compound with molecular formula C25H21ClN4O4S and molecular weight 508.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-(2-{[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate, methyl 4-[({[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, methyl 4-{2-[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-ylthio]ace tylamino}benzoate
| Molecular Formula | C25H21ClN4O4S |
|---|---|
| Molecular Weight | 508.10 g/mol |
| LogP | 5.1137 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 508.0972 |
| Heavy Atoms | 35 |
| Complexity | 1323.3463 |
Chemical Identifiers
| CAS Number | 861111-92-4 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)OC)C4=CC=C(C=C4)Cl |
Product Overview
methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 861111-92-4), with molecular formula C25H21ClN4O4S and molecular weight 508.10 g/mol. IUPAC: methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 5.1137 indicates that methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-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 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 1 hydrogen bond donor(s) and 7 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-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 861111-92-4.
What is the molecular formula of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C25H21ClN4O4S.
What is the molecular weight of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 508.10 g/mol.
Where can I buy methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-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-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.