Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate
TL;DR: Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate (CAS 618441-19-3) is a chemical compound with molecular formula C24H19ClN4O3S and molecular weight 478.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzoate
Also Known As: Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate, METHYL 4-(5-{[2-(2-CHLOROANILINO)-2-OXOETHYL]SULFANYL}-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)BENZOATE, Methyl 4-[5-[(2-chlorophenyl)carbamoylmethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]benzoate, methyl 4-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzoate, 644-801-9
| Molecular Formula | C24H19ClN4O3S |
|---|---|
| Molecular Weight | 478.09 g/mol |
| LogP | 5.1051 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 478.08664 |
| Heavy Atoms | 33 |
| Complexity | 1276.6312 |
Chemical Identifiers
| CAS Number | 618441-19-3 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC=C4Cl |
Product Overview
Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate (CAS 618441-19-3), with molecular formula C24H19ClN4O3S and molecular weight 478.09 g/mol. IUPAC: methyl 4-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzoate.
Chemical Property Profile of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate
Property Insights of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate
The XLogP value of 5.1051 indicates that Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)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-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)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-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate?
The CAS number of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate is 618441-19-3.
What is the molecular formula of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate?
The molecular formula of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate is C24H19ClN4O3S.
What is the molecular weight of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate?
The molecular weight of Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate is 478.09 g/mol.
Where can I buy Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate?
You can request a quote for Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)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-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(5-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.