ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
TL;DR: ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate (CAS 874754-19-5) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate
Also Known As: ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate, ethyl (4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)acetate, ethyl 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate, ethyl 2-(4-benzyl-5-thioxo-1H-1,2,4-triazol-3-yl)acetate, ethyl2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
| Molecular Formula | C13H15N3O2S |
|---|---|
| Molecular Weight | 277.09 g/mol |
| LogP | 2.09459 |
| Topological Polar Surface Area | 59.91 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.0885 |
| Heavy Atoms | 19 |
| Complexity | 603.85095 |
Chemical Identifiers
| CAS Number | 874754-19-5 |
|---|---|
| SMILES | CCOC(=O)CC1=NNC(=S)N1CC2=CC=CC=C2 |
Product Overview
ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate (CAS 874754-19-5), with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol. IUPAC: ethyl 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetate.
Chemical Property Profile of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
Property Insights of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
The XLogP value of 2.09459 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate. With a topological polar surface area (TPSA) of 59.91 Ų, ethyl 2-(4-benzyl-5-sulfanyl-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 2-(4-benzyl-5-sulfanyl-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 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate?
The CAS number of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate is 874754-19-5.
What is the molecular formula of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate?
The molecular formula of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate is C13H15N3O2S.
What is the molecular weight of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate?
The molecular weight of ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate is 277.09 g/mol.
Where can I buy ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate?
You can request a quote for ethyl 2-(4-benzyl-5-sulfanyl-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 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.