2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide

C25H22BrN5O2S — CID 6880985

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 6880985) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6880985
• Molecular Formula: C25H22BrN5O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.07
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H22BrN5O2S/c1-2-33-22-14-8-18(9-15-22)16-27-28-23(32)17-34-25-30-29-24(19-6-4-3-5-7-19)31(25)21-12-10-20(26)11-13-21/h3-16H,2,17H2,1H3,(H,28,32)/b27-16+
• InChIKey: AAKFGAFXCSKAPL-JVWAILMASA-N
• XLogP: 5.34
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (CID 6880985) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1.

What is the InChIKey of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?

The InChIKey is AAKFGAFXCSKAPL-JVWAILMASA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-2-33-22-14-8-18(9-15-22)16-27-28-23(32)17-34-25-30-29-24(19-6-4-3-5-7-19)31(25)21-12-10-20(26)11-13-21/h3-16H,2,17H2,1H3,(H,28,32)/b27-16+.

What are the key properties of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 536.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6880985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).