N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

C26H23FN6O4S — CID 44912188

About N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 44912188) has the molecular formula C26H23FN6O4S and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 44912188
• Molecular Formula: C26H23FN6O4S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C26H23FN6O4S/c1-16-5-3-6-20(13-16)32-23(14-28-25(35)21-7-4-8-22(17(21)2)33(36)37)30-31-26(32)38-15-24(34)29-19-11-9-18(27)10-12-19/h3-13H,14-15H2,1-2H3,(H,28,35)(H,29,34)
• InChIKey: VTXFPPRCCDFNPF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 44912188) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)nnc2SCC(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The InChIKey is VTXFPPRCCDFNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4S/c1-16-5-3-6-20(13-16)32-23(14-28-25(35)21-7-4-8-22(17(21)2)33(36)37)30-31-26(32)38-15-24(34)29-19-11-9-18(27)10-12-19/h3-13H,14-15H2,1-2H3,(H,28,35)(H,29,34).

What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 534.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 44912188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).