2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C96H118F4N26O6 — CID 157398326

About 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 157398326) has the molecular formula C96H118F4N26O6 and a molecular weight of 1808.17 g/mol. Its IUPAC name is 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 157398326
• Molecular Formula: C96H118F4N26O6
• Molecular Weight: 1808.17 g/mol
• Exact Mass: 1806.97
• IUPAC Name: 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ccn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ncn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ccccn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C25H31FN6O2.C24H30FN7O2.C24H29FN6O.C23H28FN7O/c1-5-17(2)25-28-24(19-6-7-21(26)18(3)14-19)29-32(25)16-23(33)31-12-10-30(11-13-31)22-15-20(34-4)8-9-27-22;1-5-16(2)24-28-23(18-6-7-19(25)17(3)12-18)29-32(24)14-22(33)31-10-8-30(9-11-31)20-13-21(34-4)27-15-26-20;1-4-17(2)24-27-23(19-8-9-20(25)18(3)15-19)28-31(24)16-22(32)30-13-11-29(12-14-30)21-7-5-6-10-26-21;1-4-16(2)22-27-21(18-6-7-19(24)17(3)14-18)28-31(22)15-20(32)29-10-12-30(13-11-29)23-25-8-5-9-26-23/h6-9,14-15,17H,5,10-13,16H2,1-4H3;6-7,12-13,15-16H,5,8-11,14H2,1-4H3;5-10,15,17H,4,11-14,16H2,1-3H3;5-9,14,16H,4,10-13,15H2,1-3H3
• InChIKey: BMVPSXSQIGZNEF-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 312.84 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.17
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 157398326) is 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ccn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ncn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ccccn2)CC1.CCC(C)c1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is BMVPSXSQIGZNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2.C24H30FN7O2.C24H29FN6O.C23H28FN7O/c1-5-17(2)25-28-24(19-6-7-21(26)18(3)14-19)29-32(25)16-23(33)31-12-10-30(11-13-31)22-15-20(34-4)8-9-27-22;1-5-16(2)24-28-23(18-6-7-19(25)17(3)12-18)29-32(24)14-22(33)31-10-8-30(9-11-31)20-13-21(34-4)27-15-26-20;1-4-17(2)24-27-23(19-8-9-20(25)18(3)15-19)28-31(24)16-22(32)30-13-11-29(12-14-30)21-7-5-6-10-26-21;1-4-16(2)22-27-21(18-6-7-19(24)17(3)14-18)28-31(22)15-20(32)29-10-12-30(13-11-29)23-25-8-5-9-26-23/h6-9,14-15,17H,5,10-13,16H2,1-4H3;6-7,12-13,15-16H,5,8-11,14H2,1-4H3;5-10,15,17H,4,11-14,16H2,1-3H3;5-9,14,16H,4,10-13,15H2,1-3H3.

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

2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1808.17 g/mol, XLogP of 13.41, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157398326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).