2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide

C26H24ClN5OS — CID 4594448

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide (PubChem CID 4594448) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
• PubChem CID: 4594448
• Molecular Formula: C26H24ClN5OS
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)NN=C(C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClN5OS/c1-3-32-25(22-13-15-23(27)16-14-22)30-31-26(32)34-17-24(33)29-28-18(2)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H,29,33)
• InChIKey: LUGPSHUZTWYEHE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide (CID 4594448) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)NN=C(C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is LUGPSHUZTWYEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-3-32-25(22-13-15-23(27)16-14-22)30-31-26(32)34-17-24(33)29-28-18(2)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H,29,33).

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide has a molecular weight of 490.03 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4594448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).