ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate

C34H42N4O3 — CID 166625795

About ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate

ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate (PubChem CID 166625795) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
• PubChem CID: 166625795
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C34H42N4O3/c1-5-9-11-32-35-33(28-18-22-31(23-19-28)41-25-10-24-37(6-2)7-3)36-38(32)30-20-16-27(17-21-30)26-12-14-29(15-13-26)34(39)40-8-4/h12-23H,5-11,24-25H2,1-4H3
• InChIKey: UBKLWDWKJSJUBZ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	7.23
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 ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?

The IUPAC name of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate (CID 166625795) is ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate.

What is the SMILES notation for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?

The canonical SMILES for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(-c2ccc(C(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?

The InChIKey is UBKLWDWKJSJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-5-9-11-32-35-33(28-18-22-31(23-19-28)41-25-10-24-37(6-2)7-3)36-38(32)30-20-16-27(17-21-30)26-12-14-29(15-13-26)34(39)40-8-4/h12-23H,5-11,24-25H2,1-4H3.

What are the key properties of ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate?

ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate has a molecular weight of 554.74 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[5-butyl-3-[4-[3-(diethylamino)propoxy]phenyl]-1,2,4-triazol-1-yl]phenyl]benzoate is sourced from PubChem (CID 166625795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).