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

C52H61F6N13O4 — CID 157222282

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

methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 157222282) has the molecular formula C52H61F6N13O4 and a molecular weight of 1046.13 g/mol. Its IUPAC name is methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 157222282
• Molecular Formula: C52H61F6N13O4
• Molecular Weight: 1046.13 g/mol
• Exact Mass: 1045.49
• IUPAC Name: methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: C.C.C.Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C25H25F3N6O2.C24H24F3N7O2.3CH4/c1-17-29-24(22-15-23(36-31-22)19-6-8-21(9-7-19)35-25(26,27)28)30-34(17)16-18-4-3-5-20(14-18)33-12-10-32(2)11-13-33;1-16-29-23(20-14-21(36-31-20)18-3-5-19(6-4-18)35-24(25,26)27)30-34(16)15-17-7-8-28-22(13-17)33-11-9-32(2)10-12-33;;;/h3-9,14-15H,10-13,16H2,1-2H3;3-8,13-14H,9-12,15H2,1-2H3;3*1H4
• InChIKey: ATDCFDVGSANZCR-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 157.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.13
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 157222282) is methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

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

The canonical SMILES for methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is C.C.C.Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(N2CCN(C)CC2)c1.

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

The InChIKey is ATDCFDVGSANZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2.C24H24F3N7O2.3CH4/c1-17-29-24(22-15-23(36-31-22)19-6-8-21(9-7-19)35-25(26,27)28)30-34(17)16-18-4-3-5-20(14-18)33-12-10-32(2)11-13-33;1-16-29-23(20-14-21(36-31-20)18-3-5-19(6-4-18)35-24(25,26)27)30-34(16)15-17-7-8-28-22(13-17)33-11-9-32(2)10-12-33;;;/h3-9,14-15H,10-13,16H2,1-2H3;3-8,13-14H,9-12,15H2,1-2H3;3*1H4.

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

methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 1046.13 g/mol, XLogP of 10.52, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole;3-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 157222282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).