ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
TL;DR: ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 689751-21-1) is a chemical compound with molecular formula C16H20N4O3S and molecular weight 348.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate, F0601-0097, ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate, ethyl 2-[(4-methyl-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
| Molecular Formula | C16H20N4O3S |
|---|---|
| Molecular Weight | 348.13 g/mol |
| LogP | 1.70872 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 348.1256 |
| Heavy Atoms | 24 |
| Complexity | 729.8627 |
Chemical Identifiers
| CAS Number | 689751-21-1 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C)CNC(=O)C2=CC=CC(=C2)C |
Product Overview
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 689751-21-1), with molecular formula C16H20N4O3S and molecular weight 348.13 g/mol. IUPAC: ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
Property Insights of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
The XLogP value of 1.70872 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate. Following Lipinski's Rule of Five, ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate 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 ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The CAS number of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 689751-21-1.
What is the molecular formula of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular formula of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate is C16H20N4O3S.
What is the molecular weight of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular weight of ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 348.13 g/mol.
Where can I buy ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
You can request a quote for ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.