2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C25H24N6O4S — CID 16960159

About 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 16960159) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
• PubChem CID: 16960159
• Molecular Formula: C25H24N6O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
• SMILES: CCOc1ccc(-c2nnc(SC(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)n2N)cc1
• InChI: InChI=1S/C25H24N6O4S/c1-3-35-19-12-10-18(11-13-19)23-28-29-25(30(23)26)36-22(17-7-5-4-6-8-17)24(32)27-20-14-9-16(2)15-21(20)31(33)34/h4-15,22H,3,26H2,1-2H3,(H,27,32)
• InChIKey: CATAVGRVUQMGLM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?

The IUPAC name of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 16960159) is 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

What is the SMILES notation for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?

The canonical SMILES for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is CCOc1ccc(-c2nnc(SC(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])c3ccccc3)n2N)cc1.

What is the InChIKey of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?

The InChIKey is CATAVGRVUQMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-3-35-19-12-10-18(11-13-19)23-28-29-25(30(23)26)36-22(17-7-5-4-6-8-17)24(32)27-20-14-9-16(2)15-21(20)31(33)34/h4-15,22H,3,26H2,1-2H3,(H,27,32).

What are the key properties of 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 504.57 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 16960159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).