4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H17F3N6O2S — CID 24630159

About 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24630159) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 24630159
• Molecular Formula: C22H17F3N6O2S
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.11
• IUPAC Name: 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cn1c(=O)c2ccccc2n2c(SCCCc3nc(-c4cccc(C(F)(F)F)c4)no3)nnc12
• InChI: InChI=1S/C22H17F3N6O2S/c1-30-19(32)15-8-2-3-9-16(15)31-20(30)27-28-21(31)34-11-5-10-17-26-18(29-33-17)13-6-4-7-14(12-13)22(23,24)25/h2-4,6-9,12H,5,10-11H2,1H3
• InChIKey: QUBKWOSWOBZPSC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 91.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24630159) is 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCCCc3nc(-c4cccc(C(F)(F)F)c4)no3)nnc12.

What is the InChIKey of 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is QUBKWOSWOBZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c1-30-19(32)15-8-2-3-9-16(15)31-20(30)27-28-21(31)34-11-5-10-17-26-18(29-33-17)13-6-4-7-14(12-13)22(23,24)25/h2-4,6-9,12H,5,10-11H2,1H3.

What are the key properties of 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 486.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24630159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).