6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

C21H19ClF3N3O3S — CID 152934920

IUPAC6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)S(=O)(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)10-9-13-3-8-17(22)16(11-13)19-26-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28,29)
InChIKeyULRIWJIMSJALAV-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.54
Rot. Bonds6

About 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 152934920) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID152934920
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)S(=O)(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)10-9-13-3-8-17(22)16(11-13)19-26-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28,29)
InChIKeyULRIWJIMSJALAV-UHFFFAOYSA-N
XLogP4.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one 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 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 152934920) is 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CC(C)S(=O)(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is ULRIWJIMSJALAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)10-9-13-3-8-17(22)16(11-13)19-26-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28,29).
What are the key properties of 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 485.92 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(2-propan-2-ylsulfonylethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 152934920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).