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

C12H10F3N3O2S — CID 162535124

IUPAC6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2S/c1-21-9-16-10(19)18(11(20)17-9)6-7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19,20)
InChIKeyTVMJUUOKKYVXDB-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.72
Rot. Bonds3

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

6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione (PubChem CID 162535124) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione
PubChem CID162535124
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2S/c1-21-9-16-10(19)18(11(20)17-9)6-7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19,20)
InChIKeyTVMJUUOKKYVXDB-UHFFFAOYSA-N
XLogP1.72
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione with MolForge

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Related Compounds

2-[2-[[1-[(4-Methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677472
2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 3243678
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
(6R)-6-(p-tolyl)-6-(trifluoromethyl)-7-thia-1,3a,5-triaza-2,3,5,6-tetrahydro-4H-inden-4-one
CID 752145
6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
3-(tert-Butyl)-6-(ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674893
3-[(4-Fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 58295005
3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
CID 59550686
(2R)-2-phenyl-2-(trifluoromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-4-one
CID 841773
1-Benzyl-1,3,5-triazine-2,4(1h,3h)-dione
CID 253900
6-[(4-methylbenzyl)amino]-3-propyl-1H-s-triazine-2,4-quinone
CID 16654715
3-[(4-fluorophenyl)methyl]-6-(hydroxyamino)-1H-1,3,5-triazine-2,4-dione
CID 155808183

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione (CID 162535124) is 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione is CSc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione?
The InChIKey is TVMJUUOKKYVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-21-9-16-10(19)18(11(20)17-9)6-7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19,20).
What are the key properties of 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione?
6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione has a molecular weight of 317.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 162535124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).