2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

C24H30N4O3S — CID 17302195

About 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 17302195) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 17302195
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCCCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OCC)n2CC)cc1
• InChI: InChI=1S/C24H30N4O3S/c1-4-7-16-31-19-14-12-18(13-15-19)23-26-27-24(28(23)5-2)32-17-22(29)25-20-10-8-9-11-21(20)30-6-3/h8-15H,4-7,16-17H2,1-3H3,(H,25,29)
• InChIKey: MJMOGENKKVNVFI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 17302195) is 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCCCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OCC)n2CC)cc1.

What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The InChIKey is MJMOGENKKVNVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-7-16-31-19-14-12-18(13-15-19)23-26-27-24(28(23)5-2)32-17-22(29)25-20-10-8-9-11-21(20)30-6-3/h8-15H,4-7,16-17H2,1-3H3,(H,25,29).

What are the key properties of 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 454.60 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 17302195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).