3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H9F2N3O3S — CID 107786331

IUPAC3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2N3O3S/c1-17-12(15-10(19)11(20)16-17)21-5-9(18)6-2-3-7(13)8(14)4-6/h2-4H,5H2,1H3,(H,16,20)
InChIKeyQGYRUABFXLLKRG-UHFFFAOYSA-N
MW313.29 g/mol
LogP0.72
Rot. Bonds4

About 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786331) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786331
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2N3O3S/c1-17-12(15-10(19)11(20)16-17)21-5-9(18)6-2-3-7(13)8(14)4-6/h2-4H,5H2,1H3,(H,16,20)
InChIKeyQGYRUABFXLLKRG-UHFFFAOYSA-N
XLogP0.72
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786298
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786304
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60627076
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 2617590
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786454
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786331) is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is QGYRUABFXLLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-17-12(15-10(19)11(20)16-17)21-5-9(18)6-2-3-7(13)8(14)4-6/h2-4H,5H2,1H3,(H,16,20).
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 313.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).