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

C28H25N5O4S — CID 21371083

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

2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 21371083) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 21371083
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1CC
• InChI: InChI=1S/C28H25N5O4S/c1-3-32-25(30-31-28(32)38-17-24(34)29-22-11-7-8-12-23(22)37-4-2)18-13-15-19(16-14-18)33-26(35)20-9-5-6-10-21(20)27(33)36/h5-16H,3-4,17H2,1-2H3,(H,29,34)
• InChIKey: UDMVRFKLUNSRTB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 21371083) is 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1CC.

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

The InChIKey is UDMVRFKLUNSRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-3-32-25(30-31-28(32)38-17-24(34)29-22-11-7-8-12-23(22)37-4-2)18-13-15-19(16-14-18)33-26(35)20-9-5-6-10-21(20)27(33)36/h5-16H,3-4,17H2,1-2H3,(H,29,34).

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

2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 527.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 21371083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).