4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C20H19F3N4O3S — CID 58039364

IUPAC4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C20H19F3N4O3S/c1-3-30-19-26-17(14-7-4-6-13(10-14)12-31(2,28)29)25-18(27-19)24-16-9-5-8-15(11-16)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,25,26,27)
InChIKeyLZGITIFJOCTTLK-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.24
Rot. Bonds7

About 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039364) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58039364
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C20H19F3N4O3S/c1-3-30-19-26-17(14-7-4-6-13(10-14)12-31(2,28)29)25-18(27-19)24-16-9-5-8-15(11-16)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,25,26,27)
InChIKeyLZGITIFJOCTTLK-UHFFFAOYSA-N
XLogP4.24
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine 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 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039364) is 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is LZGITIFJOCTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-3-30-19-26-17(14-7-4-6-13(10-14)12-31(2,28)29)25-18(27-19)24-16-9-5-8-15(11-16)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,25,26,27).
What are the key properties of 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 452.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[3-(methylsulfonylmethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).