N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

C27H26N6O5S — CID 44911275

About N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 44911275) has the molecular formula C27H26N6O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 44911275
• Molecular Formula: C27H26N6O5S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H26N6O5S/c1-3-38-21-14-12-19(13-15-21)29-25(34)17-39-27-31-30-24(32(27)20-8-5-4-6-9-20)16-28-26(35)22-10-7-11-23(18(22)2)33(36)37/h4-15H,3,16-17H2,1-2H3,(H,28,35)(H,29,34)
• InChIKey: CMGOKLSYPXHYDE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.54
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 N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 44911275) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2ccccc2)cc1.

What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The InChIKey is CMGOKLSYPXHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S/c1-3-38-21-14-12-19(13-15-21)29-25(34)17-39-27-31-30-24(32(27)20-8-5-4-6-9-20)16-28-26(35)22-10-7-11-23(18(22)2)33(36)37/h4-15H,3,16-17H2,1-2H3,(H,28,35)(H,29,34).

What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 546.61 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 44911275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).