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

C23H23F3N8O4 — CID 86711506

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

5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate (PubChem CID 86711506) has the molecular formula C23H23F3N8O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate.

Molecular Properties

• Compound Name: 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate
• PubChem CID: 86711506
• Molecular Formula: C23H23F3N8O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.18
• IUPAC Name: 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate
• SMILES: Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CC[NH2+]CC2)c1.O=C[O-]
• InChI: InChI=1S/C22H21F3N8O2.CH2O2/c1-32-18(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;2-1-3/h2-7,12,26H,8-11,13H2,1H3;1H,(H,2,3)
• InChIKey: KQKLMMWPDKICIB-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate (CID 86711506) is 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate.

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

The canonical SMILES for 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate is Cn1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1Cc1ccnc(N2CC[NH2+]CC2)c1.O=C[O-].

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

The InChIKey is KQKLMMWPDKICIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2.CH2O2/c1-32-18(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;2-1-3/h2-7,12,26H,8-11,13H2,1H3;1H,(H,2,3).

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

5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate has a molecular weight of 532.48 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-methyl-5-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole formate is sourced from PubChem (CID 86711506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).