N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C25H24N4O3S — CID 46674384

About N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 46674384) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 46674384
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: CCOc1ccc(Oc2ccc(NC(=O)Cn3c(-c4ccc(C)cc4)n[nH]c3=S)cc2)cc1
• InChI: InChI=1S/C25H24N4O3S/c1-3-31-20-12-14-22(15-13-20)32-21-10-8-19(9-11-21)26-23(30)16-29-24(27-28-25(29)33)18-6-4-17(2)5-7-18/h4-15H,3,16H2,1-2H3,(H,26,30)(H,28,33)
• InChIKey: QZRXIGCYCYEERY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 46674384) is N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCOc1ccc(Oc2ccc(NC(=O)Cn3c(-c4ccc(C)cc4)n[nH]c3=S)cc2)cc1.

What is the InChIKey of N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is QZRXIGCYCYEERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-31-20-12-14-22(15-13-20)32-21-10-8-19(9-11-21)26-23(30)16-29-24(27-28-25(29)33)18-6-4-17(2)5-7-18/h4-15H,3,16H2,1-2H3,(H,26,30)(H,28,33).

What are the key properties of N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 46674384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).