2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide

C26H24ClN5OS — CID 3293610

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide (PubChem CID 3293610) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide
• PubChem CID: 3293610
• Molecular Formula: C26H24ClN5OS
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide
• SMILES: CCc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H24ClN5OS/c1-3-19-6-8-20(9-7-19)16-28-29-24(33)17-34-26-31-30-25(21-10-4-18(2)5-11-21)32(26)23-14-12-22(27)13-15-23/h4-16H,3,17H2,1-2H3,(H,29,33)
• InChIKey: HZXGELPIUADIOQ-UHFFFAOYSA-N
• XLogP: 5.70
• 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	5.70
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-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide (CID 3293610) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide is CCc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide?

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

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide has a molecular weight of 490.03 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3293610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).