2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C31H27N5O6S — CID 23910678

About 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 23910678) has the molecular formula C31H27N5O6S and a molecular weight of 597.65 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 23910678
• Molecular Formula: C31H27N5O6S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC
• InChI: InChI=1S/C31H27N5O6S/c1-40-27-17-8-21(18-28(27)41-2)19-29-33-34-31(43-20-30(37)32-22-9-11-24(12-10-22)36(38)39)35(29)23-13-15-26(16-14-23)42-25-6-4-3-5-7-25/h3-18H,19-20H2,1-2H3,(H,32,37)
• InChIKey: WTKFDEBSXZCBQC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 23910678) is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC.

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

The InChIKey is WTKFDEBSXZCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S/c1-40-27-17-8-21(18-28(27)41-2)19-29-33-34-31(43-20-30(37)32-22-9-11-24(12-10-22)36(38)39)35(29)23-13-15-26(16-14-23)42-25-6-4-3-5-7-25/h3-18H,19-20H2,1-2H3,(H,32,37).

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

2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 597.65 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 23910678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).