2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide

C26H23ClN6O4S — CID 6238356

About 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6238356) has the molecular formula C26H23ClN6O4S and a molecular weight of 551.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 6238356
• Molecular Formula: C26H23ClN6O4S
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H23ClN6O4S/c1-3-37-23-14-12-21(13-15-23)32-25(19-4-8-20(27)9-5-19)30-31-26(32)38-16-24(34)29-28-17(2)18-6-10-22(11-7-18)33(35)36/h4-15H,3,16H2,1-2H3,(H,29,34)/b28-17+
• InChIKey: GJCWARSKAWDLAA-OGLMXYFKSA-N
• XLogP: 5.53
• TPSA: 124.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide (CID 6238356) is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide?

The InChIKey is GJCWARSKAWDLAA-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H23ClN6O4S/c1-3-37-23-14-12-21(13-15-23)32-25(19-4-8-20(27)9-5-19)30-31-26(32)38-16-24(34)29-28-17(2)18-6-10-22(11-7-18)33(35)36/h4-15H,3,16H2,1-2H3,(H,29,34)/b28-17+.

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

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 551.03 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6238356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).