Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate
TL;DR: Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate (CAS 53410-21-2) is a chemical compound with molecular formula C14H16N4O4S and molecular weight 336.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanedioate
Also Known As: Diethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanedioate, Diethyl [(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanedioate, diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate, Propanedioic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, diethyl ester
| Molecular Formula | C14H16N4O4S |
|---|---|
| Molecular Weight | 336.09 g/mol |
| LogP | 1.2492 |
| Topological Polar Surface Area | 96.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 336.08923 |
| Heavy Atoms | 23 |
| Complexity | 643.8067 |
Chemical Identifiers
| CAS Number | 53410-21-2 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)OCC)SC1=NN=NN1C2=CC=CC=C2 |
Product Overview
Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate (CAS 53410-21-2), with molecular formula C14H16N4O4S and molecular weight 336.09 g/mol. IUPAC: diethyl 2-(1-phenyltetrazol-5-yl)sulfanylpropanedioate.
Chemical Property Profile of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate
Property Insights of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate
The XLogP value of 1.2492 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate. The TPSA of 96.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate. Following Lipinski's Rule of Five, Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate has 0 hydrogen bond donor(s) and 8 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-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate?
The CAS number of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate is 53410-21-2.
What is the molecular formula of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate?
The molecular formula of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate is C14H16N4O4S.
What is the molecular weight of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate?
The molecular weight of Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate is 336.09 g/mol.
Where can I buy Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate?
You can request a quote for Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)propane-1,3-dioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.