2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one

C27H33ClF3N5O2 — CID 13369917

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one (PubChem CID 13369917) has the molecular formula C27H33ClF3N5O2 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
• PubChem CID: 13369917
• Molecular Formula: C27H33ClF3N5O2
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one
• SMILES: CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H33ClF3N5O2/c1-2-25-32-36(13-5-11-33-14-16-34(17-15-33)23-9-4-8-22(28)20-23)26(37)35(25)12-6-18-38-24-10-3-7-21(19-24)27(29,30)31/h3-4,7-10,19-20H,2,5-6,11-18H2,1H3
• InChIKey: BQLYOIFCWAVJAP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 55.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one (CID 13369917) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one is CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one?

The InChIKey is BQLYOIFCWAVJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N5O2/c1-2-25-32-36(13-5-11-33-14-16-34(17-15-33)23-9-4-8-22(28)20-23)26(37)35(25)12-6-18-38-24-10-3-7-21(19-24)27(29,30)31/h3-4,7-10,19-20H,2,5-6,11-18H2,1H3.

What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one?

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one has a molecular weight of 552.04 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 13369917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).