N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

C24H20N6O6S — CID 3349121

About N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide

N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (PubChem CID 3349121) has the molecular formula C24H20N6O6S and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
• PubChem CID: 3349121
• Molecular Formula: C24H20N6O6S
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.12
• IUPAC Name: N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
• SMILES: COc1cccc(CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H20N6O6S/c1-36-21-7-2-4-16(12-21)15-37-24-27-26-22(28(24)18-8-10-19(11-9-18)29(32)33)14-25-23(31)17-5-3-6-20(13-17)30(34)35/h2-13H,14-15H2,1H3,(H,25,31)
• InChIKey: WRRQNFNDNVFRQE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 155.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	4.31
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 N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?

The IUPAC name of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (CID 3349121) is N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

What is the SMILES notation for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?

The canonical SMILES for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is COc1cccc(CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?

The InChIKey is WRRQNFNDNVFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O6S/c1-36-21-7-2-4-16(12-21)15-37-24-27-26-22(28(24)18-8-10-19(11-9-18)29(32)33)14-25-23(31)17-5-3-6-20(13-17)30(34)35/h2-13H,14-15H2,1H3,(H,25,31).

What are the key properties of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?

N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 520.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 3349121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).