5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole

C22H24F3N5OS — CID 138492151

About 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole

5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 138492151) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• PubChem CID: 138492151
• Molecular Formula: C22H24F3N5OS
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.17
• IUPAC Name: 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• SMILES: Cn1c(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccno1
• InChI: InChI=1S/C22H24F3N5OS/c1-29-19(18-7-9-26-31-18)27-28-20(29)32-12-2-10-30-11-8-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-7,9,17H,2,8,10-14H2,1H3
• InChIKey: KFSLSGOKEPGUIN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
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 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

The IUPAC name of 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 138492151) is 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

What is the SMILES notation for 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

The canonical SMILES for 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is Cn1c(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccno1.

What is the InChIKey of 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

The InChIKey is KFSLSGOKEPGUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c1-29-19(18-7-9-26-31-18)27-28-20(29)32-12-2-10-30-11-8-21(14-30)13-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-7,9,17H,2,8,10-14H2,1H3.

What are the key properties of 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 463.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 138492151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).