N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C26H24FN5O4S — CID 83284319

About N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83284319) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 83284319
• Molecular Formula: C26H24FN5O4S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: COCCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H24FN5O4S/c1-36-15-14-31-24(20-8-12-23(13-9-20)32(34)35)29-30-26(31)37-17-19-2-6-21(7-3-19)25(33)28-16-18-4-10-22(27)11-5-18/h2-13H,14-17H2,1H3,(H,28,33)
• InChIKey: WZUDQUDTLJMFAS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83284319) is N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is WZUDQUDTLJMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-36-15-14-31-24(20-8-12-23(13-9-20)32(34)35)29-30-26(31)37-17-19-2-6-21(7-3-19)25(33)28-16-18-4-10-22(27)11-5-18/h2-13H,14-17H2,1H3,(H,28,33).

What are the key properties of N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 521.57 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83284319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).