2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide

C26H24BrN5O5S — CID 3862730

About 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide

2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide (PubChem CID 3862730) has the molecular formula C26H24BrN5O5S and a molecular weight of 598.48 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
• PubChem CID: 3862730
• Molecular Formula: C26H24BrN5O5S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.07
• IUPAC Name: 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2Cc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24BrN5O5S/c1-2-36-21-12-13-22(23(14-21)32(34)35)28-25(33)17-38-26-30-29-24(16-37-20-10-8-19(27)9-11-20)31(26)15-18-6-4-3-5-7-18/h3-14H,2,15-17H2,1H3,(H,28,33)
• InChIKey: IGATVVSCXINPPU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide (CID 3862730) is 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2Cc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide?

The InChIKey is IGATVVSCXINPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O5S/c1-2-36-21-12-13-22(23(14-21)32(34)35)28-25(33)17-38-26-30-29-24(16-37-20-10-8-19(27)9-11-20)31(26)15-18-6-4-3-5-7-18/h3-14H,2,15-17H2,1H3,(H,28,33).

What are the key properties of 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide?

2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide has a molecular weight of 598.48 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3862730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).