methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 861638-13-3) is a chemical compound with molecular formula C25H21ClN4O3S and molecular weight 492.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-(2-{[4-(4-chlorophenyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate, methyl 4-[({[4-(4-chlorophenyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 4-[[2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, methyl 4-{2-[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-ylthio]acet ylamino}benzoate
| Molecular Formula | C25H21ClN4O3S |
|---|---|
| Molecular Weight | 492.10 g/mol |
| LogP | 5.41352 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 492.1023 |
| Heavy Atoms | 34 |
| Complexity | 1321.0076 |
Chemical Identifiers
| CAS Number | 861638-13-3 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)OC |
Product Overview
methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 861638-13-3), with molecular formula C25H21ClN4O3S and molecular weight 492.10 g/mol. IUPAC: methyl 4-[[2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 5.41352 indicates that methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-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-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-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-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 861638-13-3.
What is the molecular formula of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C25H21ClN4O3S.
What is the molecular weight of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 492.10 g/mol.
Where can I buy methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-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-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-((4-(4-chlorophenyl)-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.