![Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate structure](/static/products/313/313513-99-4.png)
Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate
TL;DR: Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate (CAS 313513-99-4) is a chemical compound with molecular formula C9H12N4O3S2 and molecular weight 288.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-2-(1,2,4-triazol-4-ylcarbamothioylsulfanyl)butanoate
Also Known As: BAS 00297233, BRD-A82015917-001-01-6, ethyl 3-oxo-2-(1,2,4-triazol-4-ylcarbamothioylsulfanyl)butanoate, ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate, ethyl 2-(((4H-1,2,4-triazol-4-yl)carbamothioyl)thio)-3-oxobutanoate
| Molecular Formula | C9H12N4O3S2 |
|---|---|
| Molecular Weight | 288.04 g/mol |
| LogP | 0.3604 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 288.0351 |
| Heavy Atoms | 18 |
| Complexity | 435.03098 |
Chemical Identifiers
| CAS Number | 313513-99-4 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)C)SC(=S)NN1C=NN=C1 |
Product Overview
Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate (CAS 313513-99-4), with molecular formula C9H12N4O3S2 and molecular weight 288.04 g/mol. IUPAC: ethyl 3-oxo-2-(1,2,4-triazol-4-ylcarbamothioylsulfanyl)butanoate.
Chemical Property Profile of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate
Property Insights of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate
The XLogP value of 0.3604 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate. Following Lipinski's Rule of Five, Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate has 1 hydrogen bond donor(s) and 7 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 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate?
The CAS number of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate is 313513-99-4.
What is the molecular formula of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate?
The molecular formula of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate is C9H12N4O3S2.
What is the molecular weight of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate?
The molecular weight of Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate is 288.04 g/mol.
Where can I buy Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate?
You can request a quote for Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-2-[thioxo(1,2,4-triazol-4-ylamino)methylthio]butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.