2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C29H31N5O4S — CID 5108422

About 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 5108422) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 5108422
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2-c2ccccc2OC)cc1
• InChI: InChI=1S/C29H31N5O4S/c1-3-38-24-14-12-23(13-15-24)34-28(25-6-4-5-7-26(25)36-2)31-32-29(34)39-20-27(35)30-21-8-10-22(11-9-21)33-16-18-37-19-17-33/h4-15H,3,16-20H2,1-2H3,(H,30,35)
• InChIKey: ARDCLYMQNINNBP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 5108422) is 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2-c2ccccc2OC)cc1.

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

The InChIKey is ARDCLYMQNINNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-3-38-24-14-12-23(13-15-24)34-28(25-6-4-5-7-26(25)36-2)31-32-29(34)39-20-27(35)30-21-8-10-22(11-9-21)33-16-18-37-19-17-33/h4-15H,3,16-20H2,1-2H3,(H,30,35).

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

2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 545.67 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 5108422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).