5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C24H19FN4O2S — CID 78812230

About 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 78812230) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
• PubChem CID: 78812230
• Molecular Formula: C24H19FN4O2S
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.12
• IUPAC Name: 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
• SMILES: Cc1ccccc1-c1nnc(SCc2ncc(-c3ccc(F)cc3)o2)n1Cc1ccco1
• InChI: InChI=1S/C24H19FN4O2S/c1-16-5-2-3-7-20(16)23-27-28-24(29(23)14-19-6-4-12-30-19)32-15-22-26-13-21(31-22)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3
• InChIKey: HVKXJFZEWINLSG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?

The IUPAC name of 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 78812230) is 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?

The canonical SMILES for 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Cc1ccccc1-c1nnc(SCc2ncc(-c3ccc(F)cc3)o2)n1Cc1ccco1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?

The InChIKey is HVKXJFZEWINLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-16-5-2-3-7-20(16)23-27-28-24(29(23)14-19-6-4-12-30-19)32-15-22-26-13-21(31-22)17-8-10-18(25)11-9-17/h2-13H,14-15H2,1H3.

What are the key properties of 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?

5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 446.51 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 78812230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).