5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C24H21F3N4O2S — CID 46329651

About 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46329651) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 46329651
• Molecular Formula: C24H21F3N4O2S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.13
• IUPAC Name: 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: CC(C)Cc1ccc(-c2ccc(SCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)nn2)cc1
• InChI: InChI=1S/C24H21F3N4O2S/c1-15(2)13-16-3-5-17(6-4-16)20-11-12-22(30-29-20)34-14-21-28-23(31-33-21)18-7-9-19(10-8-18)32-24(25,26)27/h3-12,15H,13-14H2,1-2H3
• InChIKey: WTLAVWUQWCAXMU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 73.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46329651) is 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is CC(C)Cc1ccc(-c2ccc(SCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)nn2)cc1.

What is the InChIKey of 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

The InChIKey is WTLAVWUQWCAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-15(2)13-16-3-5-17(6-4-16)20-11-12-22(30-29-20)34-14-21-28-23(31-33-21)18-7-9-19(10-8-18)32-24(25,26)27/h3-12,15H,13-14H2,1-2H3.

What are the key properties of 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?

5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 486.52 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).