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

C45H43F6N15O4 — CID 157049834

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

5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 157049834) has the molecular formula C45H43F6N15O4 and a molecular weight of 971.93 g/mol. Its IUPAC name is 5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-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-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 157049834
• Molecular Formula: C45H43F6N15O4
• Molecular Weight: 971.93 g/mol
• Exact Mass: 971.35
• IUPAC Name: 5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CCCCC2)c1.Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CCNCC2)c1
• InChI: InChI=1S/C23H22F3N7O2.C22H21F3N8O2/c1-32-19(14-15-9-10-27-18(13-15)33-11-3-2-4-12-33)28-21(30-32)22-29-20(31-35-22)16-5-7-17(8-6-16)34-23(24,25)26;1-32-18(13-14-6-7-27-17(12-14)33-10-8-26-9-11-33)28-20(30-32)21-29-19(31-35-21)15-2-4-16(5-3-15)34-22(23,24)25/h5-10,13H,2-4,11-12,14H2,1H3;2-7,12,26H,8-11,13H2,1H3
• InChIKey: AABIGYNLEZZACX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 202.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.93
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-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-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 157049834) is 5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-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-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-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-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CCCCC2)c1.Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CCNCC2)c1.

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

The InChIKey is AABIGYNLEZZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2.C22H21F3N8O2/c1-32-19(14-15-9-10-27-18(13-15)33-11-3-2-4-12-33)28-21(30-32)22-29-20(31-35-22)16-5-7-17(8-6-16)34-23(24,25)26;1-32-18(13-14-6-7-27-17(12-14)33-10-8-26-9-11-33)28-20(30-32)21-29-19(31-35-21)15-2-4-16(5-3-15)34-22(23,24)25/h5-10,13H,2-4,11-12,14H2,1H3;2-7,12,26H,8-11,13H2,1H3.

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

5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 971.93 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-methyl-5-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-methyl-5-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 157049834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).