2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide

C25H26FN5O2S — CID 3509717

About 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide

2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide (PubChem CID 3509717) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide
• PubChem CID: 3509717
• Molecular Formula: C25H26FN5O2S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide
• SMILES: CCCCCCNC(=O)c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2F)n1
• InChI: InChI=1S/C25H26FN5O2S/c1-2-3-4-10-15-27-24(32)20-16-33-22(28-20)17-34-25-30-29-23(18-11-6-5-7-12-18)31(25)21-14-9-8-13-19(21)26/h5-9,11-14,16H,2-4,10,15,17H2,1H3,(H,27,32)
• InChIKey: AEVSWVCLUIIDCS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide (CID 3509717) is 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide is CCCCCCNC(=O)c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2F)n1.

What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide?

The InChIKey is AEVSWVCLUIIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-2-3-4-10-15-27-24(32)20-16-33-22(28-20)17-34-25-30-29-23(18-11-6-5-7-12-18)31(25)21-14-9-8-13-19(21)26/h5-9,11-14,16H,2-4,10,15,17H2,1H3,(H,27,32).

What are the key properties of 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide?

2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3509717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).