2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C79H83N21O4 — CID 157060883

About 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 157060883) has the molecular formula C79H83N21O4 and a molecular weight of 1390.68 g/mol. Its IUPAC name is 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 157060883
• Molecular Formula: C79H83N21O4
• Molecular Weight: 1390.68 g/mol
• Exact Mass: 1389.69
• IUPAC Name: 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: CC(C)Oc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.CC(C)c1ccc(-c2nc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)cc1.Cc1cccc(-c2nc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)c1
• InChI: InChI=1S/C27H29N7O2.C27H29N7O.C25H25N7O/c1-20(2)36-23-11-9-21(10-12-23)25-30-26(22-7-4-3-5-8-22)34(31-25)19-24(35)32-15-17-33(18-16-32)27-28-13-6-14-29-27;1-20(2)21-9-11-23(12-10-21)26-30-25(22-7-4-3-5-8-22)31-34(26)19-24(35)32-15-17-33(18-16-32)27-28-13-6-14-29-27;1-19-7-5-10-21(17-19)24-28-23(20-8-3-2-4-9-20)29-32(24)18-22(33)30-13-15-31(16-14-30)25-26-11-6-12-27-25/h3-14,20H,15-19H2,1-2H3;3-14,20H,15-19H2,1-2H3;2-12,17H,13-16,18H2,1H3
• InChIKey: ABHYIYRJKDSGBN-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 249.35 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.68
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 157060883) is 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC(C)Oc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.CC(C)c1ccc(-c2nc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)cc1.Cc1cccc(-c2nc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)c1.

What is the InChIKey of 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is ABHYIYRJKDSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C27H29N7O.C25H25N7O/c1-20(2)36-23-11-9-21(10-12-23)25-30-26(22-7-4-3-5-8-22)34(31-25)19-24(35)32-15-17-33(18-16-32)27-28-13-6-14-29-27;1-20(2)21-9-11-23(12-10-21)26-30-25(22-7-4-3-5-8-22)31-34(26)19-24(35)32-15-17-33(18-16-32)27-28-13-6-14-29-27;1-19-7-5-10-21(17-19)24-28-23(20-8-3-2-4-9-20)29-32(24)18-22(33)30-13-15-31(16-14-30)25-26-11-6-12-27-25/h3-14,20H,15-19H2,1-2H3;3-14,20H,15-19H2,1-2H3;2-12,17H,13-16,18H2,1H3.

What are the key properties of 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1390.68 g/mol, XLogP of 10.47, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-phenyl-3-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-phenyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157060883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).