5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one

C44H42F6N12O6 — CID 161261389

About 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one

5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one (PubChem CID 161261389) has the molecular formula C44H42F6N12O6 and a molecular weight of 948.89 g/mol. Its IUPAC name is 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one
• PubChem CID: 161261389
• Molecular Formula: C44H42F6N12O6
• Molecular Weight: 948.89 g/mol
• Exact Mass: 948.33
• IUPAC Name: 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccn(CC(C)C)c(=O)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(OCC(C)C)c1
• InChI: InChI=1S/2C22H21F3N6O3/c1-13(2)12-32-18-10-15(8-9-26-18)11-31-14(3)27-20(29-31)21-28-19(30-34-21)16-4-6-17(7-5-16)33-22(23,24)25;1-13(2)11-30-9-8-15(10-18(30)32)12-31-14(3)26-20(28-31)21-27-19(29-34-21)16-4-6-17(7-5-16)33-22(23,24)25/h2*4-10,13H,11-12H2,1-3H3
• InChIKey: VCPCJLVCJXNHSX-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 201.84 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.89
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one?

The IUPAC name of 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one (CID 161261389) is 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one.

What is the SMILES notation for 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one?

The canonical SMILES for 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccn(CC(C)C)c(=O)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(OCC(C)C)c1.

What is the InChIKey of 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one?

The InChIKey is VCPCJLVCJXNHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21F3N6O3/c1-13(2)12-32-18-10-15(8-9-26-18)11-31-14(3)27-20(29-31)21-28-19(30-34-21)16-4-6-17(7-5-16)33-22(23,24)25;1-13(2)11-30-9-8-15(10-18(30)32)12-31-14(3)26-20(28-31)21-27-19(29-34-21)16-4-6-17(7-5-16)33-22(23,24)25/h2*4-10,13H,11-12H2,1-3H3.

What are the key properties of 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one?

5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one has a molecular weight of 948.89 g/mol, XLogP of 8.75, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-(2-methylpropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one is sourced from PubChem (CID 161261389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).