diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate
TL;DR: diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate (CAS 61631-36-5) is a chemical compound with molecular formula C9H13N3O4S and molecular weight 259.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate
Also Known As: diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate, N,N-Dimethylamino-N'-tetramethylenacrylamid, Diethyl [(1H-1,2,4-triazol-5-yl)sulfanyl]propanedioate, Diethyl 2-(2H-1,2,4-triazol-3-ylsulfanyl)propanedioate, diethyl 2-(1H-1,2,4-triazol-5-ylthio)propane-1,3-dioate
| Molecular Formula | C9H13N3O4S |
|---|---|
| Molecular Weight | 259.06 g/mol |
| LogP | 0.3916 |
| Topological Polar Surface Area | 94.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 259.06268 |
| Heavy Atoms | 17 |
| Complexity | 350.3277 |
Chemical Identifiers
| CAS Number | 61631-36-5 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)OCC)SC1=NC=NN1 |
Product Overview
diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate (CAS 61631-36-5), with molecular formula C9H13N3O4S and molecular weight 259.06 g/mol. IUPAC: diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate.
Chemical Property Profile of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate
Property Insights of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate
The XLogP value of 0.3916 suggests moderate lipophilicity, balancing water solubility and membrane permeability for diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate. The TPSA of 94.17 Ų falls within the moderate polarity range, balancing permeability and solubility for diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate. Following Lipinski's Rule of Five, diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate 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 diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate?
The CAS number of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate is 61631-36-5.
What is the molecular formula of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate?
The molecular formula of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate is C9H13N3O4S.
What is the molecular weight of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate?
The molecular weight of diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate is 259.06 g/mol.
Where can I buy diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate?
You can request a quote for diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for diethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.