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

C25H23N5O5S — CID 3138525

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

2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3138525) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3138525
• Molecular Formula: C25H23N5O5S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H23N5O5S/c1-17-3-7-19(8-4-17)29-23(15-35-22-13-11-21(34-2)12-14-22)27-28-25(29)36-16-24(31)26-18-5-9-20(10-6-18)30(32)33/h3-14H,15-16H2,1-2H3,(H,26,31)
• InChIKey: JDZHEALMNIITAY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.80
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-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3138525) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)cc1.

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

The InChIKey is JDZHEALMNIITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-17-3-7-19(8-4-17)29-23(15-35-22-13-11-21(34-2)12-14-22)27-28-25(29)36-16-24(31)26-18-5-9-20(10-6-18)30(32)33/h3-14H,15-16H2,1-2H3,(H,26,31).

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

2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 505.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).