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

C28H38N4O3 — CID 4536600

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

N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide (PubChem CID 4536600) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide
• PubChem CID: 4536600
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide
• SMILES: CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)n1
• InChI: InChI=1S/C28H38N4O3/c1-7-34-16-17-35-27-30-26(22-10-8-20(2)9-11-22)32(31-27)24-14-12-23(13-15-24)29-25(33)18-21(3)19-28(4,5)6/h8-15,21H,7,16-19H2,1-6H3,(H,29,33)
• InChIKey: TYRZAFLHHIWKSD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.06
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-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide?

The IUPAC name of N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide (CID 4536600) is N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide.

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

The canonical SMILES for N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide is CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)n1.

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

The InChIKey is TYRZAFLHHIWKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-7-34-16-17-35-27-30-26(22-10-8-20(2)9-11-22)32(31-27)24-14-12-23(13-15-24)29-25(33)18-21(3)19-28(4,5)6/h8-15,21H,7,16-19H2,1-6H3,(H,29,33).

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

N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide has a molecular weight of 478.64 g/mol, XLogP of 6.06, 11 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-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 4536600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).