4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C25H22N6O5S — CID 2956137

About 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2956137) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 2956137
• Molecular Formula: C25H22N6O5S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.14
• IUPAC Name: 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H22N6O5S/c1-36-21-13-7-17(8-14-21)24(33)26-15-22-28-29-25(30(22)19-5-3-2-4-6-19)37-16-23(32)27-18-9-11-20(12-10-18)31(34)35/h2-14H,15-16H2,1H3,(H,26,33)(H,27,32)
• InChIKey: NFTZJICERZHMAK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2956137) is 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1.

What is the InChIKey of 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is NFTZJICERZHMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-36-21-13-7-17(8-14-21)24(33)26-15-22-28-29-25(30(22)19-5-3-2-4-6-19)37-16-23(32)27-18-9-11-20(12-10-18)31(34)35/h2-14H,15-16H2,1H3,(H,26,33)(H,27,32).

What are the key properties of 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 518.56 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2956137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).