4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

C25H26F3N5S — CID 14126759

IUPAC4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2ccccc2n2c(SCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12
InChIInChI=1S/C25H26F3N5S/c1-18-16-19-6-2-3-9-22(19)33-23(18)29-30-24(33)34-15-5-10-31-11-13-32(14-12-31)21-8-4-7-20(17-21)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyFIBPPTRMYYVWIG-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.51
Rot. Bonds6

About 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline

4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 14126759) has the molecular formula C25H26F3N5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID14126759
Molecular FormulaC25H26F3N5S
Molecular Weight485.58 g/mol
Exact Mass485.19
IUPAC Name4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2ccccc2n2c(SCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12
InChIInChI=1S/C25H26F3N5S/c1-18-16-19-6-2-3-9-22(19)33-23(18)29-30-24(33)34-15-5-10-31-11-13-32(14-12-31)21-8-4-7-20(17-21)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyFIBPPTRMYYVWIG-UHFFFAOYSA-N
XLogP5.51
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline (CID 14126759) is 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2ccccc2n2c(SCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12.
What is the InChIKey of 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is FIBPPTRMYYVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5S/c1-18-16-19-6-2-3-9-22(19)33-23(18)29-30-24(33)34-15-5-10-31-11-13-32(14-12-31)21-8-4-7-20(17-21)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3.
What are the key properties of 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline?
4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 485.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 14126759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).