5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole

C23H23F3N8O2 — CID 73211775

About 5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole

5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole (PubChem CID 73211775) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is 5-[5-methyl-1-[[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-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole
• PubChem CID: 73211775
• Molecular Formula: C23H23F3N8O2
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: 5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: CC1=NC(=NN1CC2=CC(=NC=C2)N3CCN(CC3)C)C4=NC(=NO4)C5=CC=C(C=C5)OC(F)(F)F
• InChI: InChI=1S/C23H23F3N8O2/c1-15-28-21(22-29-20(31-36-22)17-3-5-18(6-4-17)35-23(24,25)26)30-34(15)14-16-7-8-27-19(13-16)33-11-9-32(2)10-12-33/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: RGGBWAFWLAYSAB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 98.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: 705

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole (CID 73211775) is 5-[5-methyl-1-[[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-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole is CC1=NC(=NN1CC2=CC(=NC=C2)N3CCN(CC3)C)C4=NC(=NO4)C5=CC=C(C=C5)OC(F)(F)F.

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

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

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

5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole has a molecular weight of 500.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methyl-1-((2-(4-methylpiperazin-1-yl)pyridin-4-yl) methyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 73211775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).