5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C24H17FN6O3S — CID 46481864

About 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 46481864) has the molecular formula C24H17FN6O3S and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
• PubChem CID: 46481864
• Molecular Formula: C24H17FN6O3S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.11
• IUPAC Name: 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
• SMILES: O=[N+]([O-])c1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3Cc3ccccc3)n2)cc1
• InChI: InChI=1S/C24H17FN6O3S/c25-19-10-6-18(7-11-19)23-27-28-24(30(23)14-16-4-2-1-3-5-16)35-15-21-26-22(29-34-21)17-8-12-20(13-9-17)31(32)33/h1-13H,14-15H2
• InChIKey: HCXADOMCNYGEEN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 46481864) is 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3Cc3ccccc3)n2)cc1.

What is the InChIKey of 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?

The InChIKey is HCXADOMCNYGEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3S/c25-19-10-6-18(7-11-19)23-27-28-24(30(23)14-16-4-2-1-3-5-16)35-15-21-26-22(29-34-21)17-8-12-20(13-9-17)31(32)33/h1-13H,14-15H2.

What are the key properties of 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?

5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 488.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46481864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).