About 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine
4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine (PubChem CID 145171489) has the molecular formula C22H19F2N7OS
and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine.
Molecular Properties
| Compound Name | 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine |
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| PubChem CID | 145171489 |
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| Molecular Formula | C22H19F2N7OS |
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| Molecular Weight | 467.51 g/mol |
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| Exact Mass | 467.13 |
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| IUPAC Name | 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine |
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| SMILES | Fc1ccc(Oc2cc(-n3cnnc3)nc(N3CCN(Sc4ccc(F)cc4)CC3)n2)cc1 |
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| InChI | InChI=1S/C22H19F2N7OS/c23-16-1-5-18(6-2-16)32-21-13-20(30-14-25-26-15-30)27-22(28-21)29-9-11-31(12-10-29)33-19-7-3-17(24)4-8-19/h1-8,13-15H,9-12H2 |
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| InChIKey | XWDMERBXBFVFDI-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 72.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 467.51 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine?
The IUPAC name of 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine (CID 145171489) is 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine?
The canonical SMILES for 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine is Fc1ccc(Oc2cc(-n3cnnc3)nc(N3CCN(Sc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine?
The InChIKey is XWDMERBXBFVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7OS/c23-16-1-5-18(6-2-16)32-21-13-20(30-14-25-26-15-30)27-22(28-21)29-9-11-31(12-10-29)33-19-7-3-17(24)4-8-19/h1-8,13-15H,9-12H2.
What are the key properties of 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine?
4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine has a molecular weight of 467.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,2,4-triazol-4-yl)pyrimidine is sourced from PubChem (CID 145171489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).