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

C25H23N5O4S — CID 1073638

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

N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1073638) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1073638
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)c1
• InChI: InChI=1S/C25H23N5O4S/c1-17-7-6-10-21(13-17)34-15-23-27-28-25(29(23)19-8-4-3-5-9-19)35-16-24(31)26-22-14-20(30(32)33)12-11-18(22)2/h3-14H,15-16H2,1-2H3,(H,26,31)
• InChIKey: HAIMPBSRLQCQBK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1073638) is N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)c1.

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

The InChIKey is HAIMPBSRLQCQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-17-7-6-10-21(13-17)34-15-23-27-28-25(29(23)19-8-4-3-5-9-19)35-16-24(31)26-22-14-20(30(32)33)12-11-18(22)2/h3-14H,15-16H2,1-2H3,(H,26,31).

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

N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1073638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).