5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C23H23F3N8O2 — CID 73330788

About 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 73330788) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.49 g/mol. Its IUPAC name is 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 73330788
• Molecular Formula: C23H23F3N8O2
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.19
• IUPAC Name: 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: CN1CCN(c2cc(Cc3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nn3C)ccn2)CC1
• InChI: InChI=1S/C23H23F3N8O2/c1-32-9-11-34(12-10-32)18-13-15(7-8-27-18)14-19-28-21(30-33(19)2)22-29-20(31-36-22)16-3-5-17(6-4-16)35-23(24,25)26/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: WRUWQSRPUBRYFZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 98.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 73330788) is 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is CN1CCN(c2cc(Cc3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nn3C)ccn2)CC1.

What is the InChIKey of 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The InChIKey is WRUWQSRPUBRYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2/c1-32-9-11-34(12-10-32)18-13-15(7-8-27-18)14-19-28-21(30-33(19)2)22-29-20(31-36-22)16-3-5-17(6-4-16)35-23(24,25)26/h3-8,13H,9-12,14H2,1-2H3.

What are the key properties of 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 500.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 73330788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).