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

C29H24ClN5OS — CID 4527896

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide (PubChem CID 4527896) has the molecular formula C29H24ClN5OS and a molecular weight of 526.07 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide
• PubChem CID: 4527896
• Molecular Formula: C29H24ClN5OS
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H24ClN5OS/c1-19-7-15-26(16-8-19)35-28(22-11-13-25(30)14-12-22)33-34-29(35)37-18-27(36)32-31-20(2)23-10-9-21-5-3-4-6-24(21)17-23/h3-17H,18H2,1-2H3,(H,32,36)
• InChIKey: QYIMGWFDCAUKBA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	6.68
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide (CID 4527896) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1)c1ccc2ccccc2c1.

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

The InChIKey is QYIMGWFDCAUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5OS/c1-19-7-15-26(16-8-19)35-28(22-11-13-25(30)14-12-22)33-34-29(35)37-18-27(36)32-31-20(2)23-10-9-21-5-3-4-6-24(21)17-23/h3-17H,18H2,1-2H3,(H,32,36).

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide has a molecular weight of 526.07 g/mol, XLogP of 6.68, 7 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide is sourced from PubChem (CID 4527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).