2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C77H75F3N20O7 — CID 158502112

About 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158502112) has the molecular formula C77H75F3N20O7 and a molecular weight of 1449.57 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 158502112
• Molecular Formula: C77H75F3N20O7
• Molecular Weight: 1449.57 g/mol
• Exact Mass: 1448.61
• IUPAC Name: 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1
• InChI: InChI=1S/C26H26FN7O3.C26H25FN6O2.C25H24FN7O2/c1-36-21-9-5-18(6-10-21)25-30-26(19-3-7-20(27)8-4-19)34(31-25)16-24(35)33-13-11-32(12-14-33)22-15-23(37-2)29-17-28-22;1-35-22-11-7-19(8-12-22)25-29-26(20-5-9-21(27)10-6-20)33(30-25)18-24(34)32-16-14-31(15-17-32)23-4-2-3-13-28-23;1-35-21-9-5-18(6-10-21)23-29-24(19-3-7-20(26)8-4-19)33(30-23)17-22(34)31-13-15-32(16-14-31)25-27-11-2-12-28-25/h3-10,15,17H,11-14,16H2,1-2H3;2-13H,14-18H2,1H3;2-12H,13-17H2,1H3
• InChIKey: HKABNMXJHXMSBD-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 264.15 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.57
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 158502112) is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4cc(OC)ncn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.

What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is HKABNMXJHXMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3.C26H25FN6O2.C25H24FN7O2/c1-36-21-9-5-18(6-10-21)25-30-26(19-3-7-20(27)8-4-19)34(31-25)16-24(35)33-13-11-32(12-14-33)22-15-23(37-2)29-17-28-22;1-35-22-11-7-19(8-12-22)25-29-26(20-5-9-21(27)10-6-20)33(30-25)18-24(34)32-16-14-31(15-17-32)23-4-2-3-13-28-23;1-35-21-9-5-18(6-10-21)23-29-24(19-3-7-20(26)8-4-19)33(30-23)17-22(34)31-13-15-32(16-14-31)25-27-11-2-12-28-25/h3-10,15,17H,11-14,16H2,1-2H3;2-13H,14-18H2,1H3;2-12H,13-17H2,1H3.

What are the key properties of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1449.57 g/mol, XLogP of 9.31, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158502112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).