2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C25H30N4O3S — CID 126357285

About 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 126357285) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126357285
• Molecular Formula: C25H30N4O3S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• SMILES: C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C25H30N4O3S/c1-5-14-29-23(16-32-21-13-12-18(4)15-22(21)31-7-3)27-28-25(29)33-17-24(30)26-20-11-9-8-10-19(20)6-2/h5,8-13,15H,1,6-7,14,16-17H2,2-4H3,(H,26,30)
• InChIKey: WWOBXQSWLGIZBU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 126357285) is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1CC.

What is the InChIKey of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The InChIKey is WWOBXQSWLGIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-5-14-29-23(16-32-21-13-12-18(4)15-22(21)31-7-3)27-28-25(29)33-17-24(30)26-20-11-9-8-10-19(20)6-2/h5,8-13,15H,1,6-7,14,16-17H2,2-4H3,(H,26,30).

What are the key properties of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 466.61 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126357285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).