3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole

C23H22FN5OS — CID 55529450

About 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole (PubChem CID 55529450) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole
• PubChem CID: 55529450
• Molecular Formula: C23H22FN5OS
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.15
• IUPAC Name: 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCCCc2nc(-c3ccc(C)c(F)c3)no2)nnc1-c1ccccc1
• InChI: InChI=1S/C23H22FN5OS/c1-3-13-29-22(17-8-5-4-6-9-17)26-27-23(29)31-14-7-10-20-25-21(28-30-20)18-12-11-16(2)19(24)15-18/h3-6,8-9,11-12,15H,1,7,10,13-14H2,2H3
• InChIKey: UZLYSFCTMRJQKG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole (CID 55529450) is 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole is C=CCn1c(SCCCc2nc(-c3ccc(C)c(F)c3)no2)nnc1-c1ccccc1.

What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole?

The InChIKey is UZLYSFCTMRJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-3-13-29-22(17-8-5-4-6-9-17)26-27-23(29)31-14-7-10-20-25-21(28-30-20)18-12-11-16(2)19(24)15-18/h3-6,8-9,11-12,15H,1,7,10,13-14H2,2H3.

What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole?

3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole has a molecular weight of 435.53 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).