![ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate structure](/static/products/3117/311791-77-2.webp)
ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
TL;DR: ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CAS 311791-77-2) is a chemical compound with molecular formula C20H29N5O3S and molecular weight 419.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
Also Known As: ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate, ethyl 4-((3-((3,4-dimethylphenoxy)methyl)-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)piperazine-1-carboxylate, ethyl 4-({3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-thioxo-1,2,4-triazolinyl} methyl)piperazinecarboxylate, ethyl 4-({3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)piperazine-1-carboxylate
| Molecular Formula | C20H29N5O3S |
|---|---|
| Molecular Weight | 419.20 g/mol |
| LogP | 2.87853 |
| Topological Polar Surface Area | 64.76 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 419.1991 |
| Heavy Atoms | 29 |
| Complexity | 915.32587 |
Chemical Identifiers
| CAS Number | 311791-77-2 |
|---|---|
| SMILES | CCOC(=O)N1CCN(CC1)CN2C(=S)N(C(=N2)COC3=CC(=C(C=C3)C)C)C |
Product Overview
ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CAS 311791-77-2), with molecular formula C20H29N5O3S and molecular weight 419.20 g/mol. IUPAC: ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
Chemical Property Profile of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
Property Insights of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
The XLogP value of 2.87853 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate. The TPSA of 64.76 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate. Following Lipinski's Rule of Five, ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate has 0 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-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The CAS number of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is 311791-77-2.
What is the molecular formula of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The molecular formula of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is C20H29N5O3S.
What is the molecular weight of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The molecular weight of ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is 419.20 g/mol.
Where can I buy ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
You can request a quote for ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-[[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.