N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide

C25H32N4O3 — CID 4565410

About N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide

N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide (PubChem CID 4565410) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
• PubChem CID: 4565410
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
• SMILES: CCCCCC(=O)Nc1ccc(-n2nc(OCCOCC)nc2-c2ccccc2C)cc1
• InChI: InChI=1S/C25H32N4O3/c1-4-6-7-12-23(30)26-20-13-15-21(16-14-20)29-24(22-11-9-8-10-19(22)3)27-25(28-29)32-18-17-31-5-2/h8-11,13-16H,4-7,12,17-18H2,1-3H3,(H,26,30)
• InChIKey: LFJARHDRTBJIGY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide?

The IUPAC name of N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide (CID 4565410) is N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide.

What is the SMILES notation for N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide?

The canonical SMILES for N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(-n2nc(OCCOCC)nc2-c2ccccc2C)cc1.

What is the InChIKey of N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide?

The InChIKey is LFJARHDRTBJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-6-7-12-23(30)26-20-13-15-21(16-14-20)29-24(22-11-9-8-10-19(22)3)27-25(28-29)32-18-17-31-5-2/h8-11,13-16H,4-7,12,17-18H2,1-3H3,(H,26,30).

What are the key properties of N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide?

N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide has a molecular weight of 436.56 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide is sourced from PubChem (CID 4565410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).