2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone

C28H37FN5O+ — CID 123155244

About 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone

2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone (PubChem CID 123155244) has the molecular formula C28H37FN5O+ and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone
• PubChem CID: 123155244
• Molecular Formula: C28H37FN5O+
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.30
• IUPAC Name: 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone
• SMILES: CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC[N+](C)(C2=CC=CC=CCC2)CC1
• InChI: InChI=1S/C28H37FN5O/c1-4-5-13-26-30-28(23-14-15-25(29)22(2)20-23)31-33(26)21-27(35)32-16-18-34(3,19-17-32)24-11-9-7-6-8-10-12-24/h6-9,11,14-15,20H,4-5,10,12-13,16-19,21H2,1-3H3/q+1
• InChIKey: UMRGPSWLHFHJID-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone?

The IUPAC name of 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone (CID 123155244) is 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone.

What is the SMILES notation for 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone?

The canonical SMILES for 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone is CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC[N+](C)(C2=CC=CC=CCC2)CC1.

What is the InChIKey of 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone?

The InChIKey is UMRGPSWLHFHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN5O/c1-4-5-13-26-30-28(23-14-15-25(29)22(2)20-23)31-33(26)21-27(35)32-16-18-34(3,19-17-32)24-11-9-7-6-8-10-12-24/h6-9,11,14-15,20H,4-5,10,12-13,16-19,21H2,1-3H3/q+1.

What are the key properties of 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone?

2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone has a molecular weight of 478.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone is sourced from PubChem (CID 123155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).