N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25N5O3S — CID 21371267

About N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21371267) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21371267
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1
• InChI: InChI=1S/C26H25N5O3S/c1-3-18-10-8-11-19(4-2)24(18)27-23(32)17-35-26-29-28-25(30(26)21-13-6-5-7-14-21)20-12-9-15-22(16-20)31(33)34/h5-16H,3-4,17H2,1-2H3,(H,27,32)
• InChIKey: SVHPATRFYFOEOQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21371267) is N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1.

What is the InChIKey of N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SVHPATRFYFOEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-3-18-10-8-11-19(4-2)24(18)27-23(32)17-35-26-29-28-25(30(26)21-13-6-5-7-14-21)20-12-9-15-22(16-20)31(33)34/h5-16H,3-4,17H2,1-2H3,(H,27,32).

What are the key properties of N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21371267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).