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

C26H25N5O6S — CID 3137226

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

N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3137226) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3137226
• Molecular Formula: C26H25N5O6S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C26H25N5O6S/c1-16-10-11-19(31(33)34)14-20(16)27-23(32)15-38-26-29-28-25(30(26)18-8-6-5-7-9-18)17-12-21(35-2)24(37-4)22(13-17)36-3/h5-14H,15H2,1-4H3,(H,27,32)
• InChIKey: KTAQDSCBLRCIJG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.91
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 N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3137226) is N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)cc(OC)c1OC.

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

The InChIKey is KTAQDSCBLRCIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-16-10-11-19(31(33)34)14-20(16)27-23(32)15-38-26-29-28-25(30(26)18-8-6-5-7-9-18)17-12-21(35-2)24(37-4)22(13-17)36-3/h5-14H,15H2,1-4H3,(H,27,32).

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

N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 535.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-5-nitrophenyl)-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3137226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).