About ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 1249849) has the molecular formula C20H23N5O3S
and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate |
|---|
| PubChem CID | 1249849 |
|---|
| Molecular Formula | C20H23N5O3S |
|---|
| Molecular Weight | 413.50 g/mol |
|---|
| Exact Mass | 413.15 |
|---|
| IUPAC Name | ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate |
|---|
| SMILES | CCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1 |
|---|
| InChI | InChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3 |
|---|
| InChIKey | ADINRCAMMCYSSQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.39 |
|---|
| TPSA | 68.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 413.50 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CID 1249849) is ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ADINRCAMMCYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1249849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).