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

C12H10F3N3O2S — CID 164674745

IUPAC6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O2S/c1-2-21-12-17-10(19)16-11(20)18(12)5-6-3-8(14)9(15)4-7(6)13/h3-4H,2,5H2,1H3,(H,16,19,20)
InChIKeyOJQUPPYIFXZURP-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.51
Rot. Bonds4

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

6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 164674745) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID164674745
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O2S/c1-2-21-12-17-10(19)16-11(20)18(12)5-6-3-8(14)9(15)4-7(6)13/h3-4H,2,5H2,1H3,(H,16,19,20)
InChIKeyOJQUPPYIFXZURP-UHFFFAOYSA-N
XLogP1.51
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 164674745) is 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is CCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is OJQUPPYIFXZURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-2-21-12-17-10(19)16-11(20)18(12)5-6-3-8(14)9(15)4-7(6)13/h3-4H,2,5H2,1H3,(H,16,19,20).
What are the key properties of 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 317.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 164674745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).