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

C11H8F3N3O2S — CID 163359633

IUPAC6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H8F3N3O2S/c1-20-11-16-9(18)15-10(19)17(11)4-5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H,15,18,19)
InChIKeyAORWTIMNCGRVFG-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.12
Rot. Bonds3

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

6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 163359633) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID163359633
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H8F3N3O2S/c1-20-11-16-9(18)15-10(19)17(11)4-5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H,15,18,19)
InChIKeyAORWTIMNCGRVFG-UHFFFAOYSA-N
XLogP1.12
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 163359633) is 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is CSc1nc(=O)[nH]c(=O)n1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is AORWTIMNCGRVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-20-11-16-9(18)15-10(19)17(11)4-5-2-7(13)8(14)3-6(5)12/h2-3H,4H2,1H3,(H,15,18,19).
What are the key properties of 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 303.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 163359633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).