ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 852143-06-7) is a chemical compound with molecular formula C22H21N5O3S and molecular weight 435.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, F0653-0062, ethyl 4-(2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate, ethyl 4-[[2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, Ethyl 4-[[2-[(5-indol-3-ylidene-4-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C22H21N5O3S |
|---|---|
| Molecular Weight | 435.14 g/mol |
| LogP | 3.8709 |
| Topological Polar Surface Area | 101.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 435.1365 |
| Heavy Atoms | 31 |
| Complexity | 1229.6688 |
Chemical Identifiers
| CAS Number | 852143-06-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CNC4=CC=CC=C43 |
Product Overview
ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 852143-06-7), with molecular formula C22H21N5O3S and molecular weight 435.14 g/mol. IUPAC: ethyl 4-[[2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 3.8709 indicates that ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-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 101.9 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 2 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 ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 852143-06-7.
What is the molecular formula of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C22H21N5O3S.
What is the molecular weight of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 435.14 g/mol.
Where can I buy ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-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 ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.