About 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 17473721) has the molecular formula C23H28ClN5O2S
and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione |
|---|
| PubChem CID | 17473721 |
|---|
| Molecular Formula | C23H28ClN5O2S |
|---|
| Molecular Weight | 474.03 g/mol |
|---|
| Exact Mass | 473.17 |
|---|
| IUPAC Name | 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione |
|---|
| SMILES | COc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C |
|---|
| InChI | InChI=1S/C23H28ClN5O2S/c1-26-22(20-5-3-4-6-21(20)30-2)25-29(23(26)32)17-28-13-11-27(12-14-28)15-16-31-19-9-7-18(24)8-10-19/h3-10H,11-17H2,1-2H3 |
|---|
| InChIKey | LQFBRWHYYDAJSJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.93 |
|---|
| TPSA | 47.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 474.03 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione 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 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 17473721) is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is LQFBRWHYYDAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c1-26-22(20-5-3-4-6-21(20)30-2)25-29(23(26)32)17-28-13-11-27(12-14-28)15-16-31-19-9-7-18(24)8-10-19/h3-10H,11-17H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 474.03 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17473721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).