methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 693229-89-9) is a chemical compound with molecular formula C24H26N4O3S and molecular weight 450.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, Methyl 4-[[2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate, methyl 4-({[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
| Molecular Formula | C24H26N4O3S |
|---|---|
| Molecular Weight | 450.17 g/mol |
| LogP | 4.9677 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 450.17258 |
| Heavy Atoms | 32 |
| Complexity | 1060.6082 |
Chemical Identifiers
| CAS Number | 693229-89-9 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4 |
Product Overview
methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 693229-89-9), with molecular formula C24H26N4O3S and molecular weight 450.17 g/mol. IUPAC: methyl 4-[[2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 4.9677 indicates that methyl 4-(2-((4-cyclohexyl-5-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-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 693229-89-9.
What is the molecular formula of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C24H26N4O3S.
What is the molecular weight of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 450.17 g/mol.
Where can I buy methyl 4-(2-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for methyl 4-(2-((4-cyclohexyl-5-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-((4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-((4-cyclohexyl-5-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.