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

C24H28N6O5S — CID 124553772

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

4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 124553772) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 124553772
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)C(C)C)cc1
• InChI: InChI=1S/C24H28N6O5S/c1-14(2)21(26-23(32)16-7-10-18(35-5)11-8-16)22-27-28-24(29(22)4)36-13-20(31)25-17-9-6-15(3)19(12-17)30(33)34/h6-12,14,21H,13H2,1-5H3,(H,25,31)(H,26,32)/t21-/m1/s1
• InChIKey: AQRLRONBOPRENX-OAQYLSRUSA-N
• XLogP: 3.90
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.90
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-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 124553772) is 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)C(C)C)cc1.

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

The InChIKey is AQRLRONBOPRENX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-14(2)21(26-23(32)16-7-10-18(35-5)11-8-16)22-27-28-24(29(22)4)36-13-20(31)25-17-9-6-15(3)19(12-17)30(33)34/h6-12,14,21H,13H2,1-5H3,(H,25,31)(H,26,32)/t21-/m1/s1.

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

4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 124553772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).