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

C24H25F3N7O2+ — CID 144912022

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

2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 144912022) has the molecular formula C24H25F3N7O2+ and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
• PubChem CID: 144912022
• Molecular Formula: C24H25F3N7O2+
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
• SMILES: Cc1nc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)nn1Cc1cccc(N2CC[NH+](C)CC2)c1
• InChI: InChI=1S/C24H24F3N7O2/c1-16-28-21(23-30-29-22(35-23)18-6-8-20(9-7-18)36-24(25,26)27)31-34(16)15-17-4-3-5-19(14-17)33-12-10-32(2)11-13-33/h3-9,14H,10-13,15H2,1-2H3/p+1
• InChIKey: ZRPICTINIAOWAF-UHFFFAOYSA-O
• XLogP: 2.59
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 144912022) is 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole is Cc1nc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)nn1Cc1cccc(N2CC[NH+](C)CC2)c1.

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

The InChIKey is ZRPICTINIAOWAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F3N7O2/c1-16-28-21(23-30-29-22(35-23)18-6-8-20(9-7-18)36-24(25,26)27)31-34(16)15-17-4-3-5-19(14-17)33-12-10-32(2)11-13-33/h3-9,14H,10-13,15H2,1-2H3/p+1.

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

2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 500.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 144912022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).