ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate
TL;DR: ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate (CAS 867330-06-1) is a chemical compound with molecular formula C12H19N3O2S and molecular weight 269.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate
Also Known As: ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate, ethyl 2-(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate, Ethyl 2-(4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate, ethyl 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate, Ethyl 4-Cyclohexyl-5-mercapto-4H-1,2,4-triazole-3-acetate
| Molecular Formula | C12H19N3O2S |
|---|---|
| Molecular Weight | 269.12 g/mol |
| LogP | 2.55149 |
| Topological Polar Surface Area | 59.91 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 269.1198 |
| Heavy Atoms | 18 |
| Complexity | 460.13272 |
Chemical Identifiers
| CAS Number | 867330-06-1 |
|---|---|
| SMILES | CCOC(=O)CC1=NNC(=S)N1C2CCCCC2 |
Product Overview
ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate (CAS 867330-06-1), with molecular formula C12H19N3O2S and molecular weight 269.12 g/mol. IUPAC: ethyl 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate.
Chemical Property Profile of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate
Property Insights of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate
The XLogP value of 2.55149 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate. With a topological polar surface area (TPSA) of 59.91 Ų, ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate has 1 hydrogen bond donor(s) and 4 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-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate?
The CAS number of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate is 867330-06-1.
What is the molecular formula of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate?
The molecular formula of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate is C12H19N3O2S.
What is the molecular weight of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate?
The molecular weight of ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate is 269.12 g/mol.
Where can I buy ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate?
You can request a quote for ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.