2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C22H17F3N4OS2 — CID 2821996

IUPAC2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H17F3N4OS2/c1-29-20(27-28-21(29)32-12-17(30)14-7-3-2-4-8-14)13-31-18-11-19(22(23,24)25)26-16-10-6-5-9-15(16)18/h2-11H,12-13H2,1H3
InChIKeyCYKCSABMBYUBPH-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.65
Rot. Bonds7

About 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2821996) has the molecular formula C22H17F3N4OS2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2821996
Molecular FormulaC22H17F3N4OS2
Molecular Weight474.53 g/mol
Exact Mass474.08
IUPAC Name2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H17F3N4OS2/c1-29-20(27-28-21(29)32-12-17(30)14-7-3-2-4-8-14)13-31-18-11-19(22(23,24)25)26-16-10-6-5-9-15(16)18/h2-11H,12-13H2,1H3
InChIKeyCYKCSABMBYUBPH-UHFFFAOYSA-N
XLogP5.65
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2821996) is 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(CSc2cc(C(F)(F)F)nc3ccccc23)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is CYKCSABMBYUBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS2/c1-29-20(27-28-21(29)32-12-17(30)14-7-3-2-4-8-14)13-31-18-11-19(22(23,24)25)26-16-10-6-5-9-15(16)18/h2-11H,12-13H2,1H3.
What are the key properties of 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 474.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2821996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).