6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

C13H12F3N3O2S — CID 176624894

IUPAC6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-2-22-12-18-10(20)17-11(21)19(12)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,20,21)
InChIKeyCVDDTJRZYSZDFU-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.11
Rot. Bonds4

About 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 176624894) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID176624894
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-2-22-12-18-10(20)17-11(21)19(12)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,20,21)
InChIKeyCVDDTJRZYSZDFU-UHFFFAOYSA-N
XLogP2.11
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione 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-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 176624894) is 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is CCSc1nc(=O)[nH]c(=O)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is CVDDTJRZYSZDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-2-22-12-18-10(20)17-11(21)19(12)7-8-3-5-9(6-4-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,20,21).
What are the key properties of 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 331.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 176624894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).