2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole

C21H26N8O — CID 123762398

About 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole

2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole (PubChem CID 123762398) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole
• PubChem CID: 123762398
• Molecular Formula: C21H26N8O
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.22
• IUPAC Name: 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole
• SMILES: C=C(C=CC)c1nnc(-c2nc(C)n(Cc3ccnc(N4CCN(C)CC4)c3)n2)o1
• InChI: InChI=1S/C21H26N8O/c1-5-6-15(2)20-24-25-21(30-20)19-23-16(3)29(26-19)14-17-7-8-22-18(13-17)28-11-9-27(4)10-12-28/h5-8,13H,2,9-12,14H2,1,3-4H3
• InChIKey: MNXQCUSOLCBQFY-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 89.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole?

The IUPAC name of 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole (CID 123762398) is 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole?

The canonical SMILES for 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole is C=C(C=CC)c1nnc(-c2nc(C)n(Cc3ccnc(N4CCN(C)CC4)c3)n2)o1.

What is the InChIKey of 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole?

The InChIKey is MNXQCUSOLCBQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-5-6-15(2)20-24-25-21(30-20)19-23-16(3)29(26-19)14-17-7-8-22-18(13-17)28-11-9-27(4)10-12-28/h5-8,13H,2,9-12,14H2,1,3-4H3.

What are the key properties of 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole?

2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole has a molecular weight of 406.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 123762398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).