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

C11H7Cl2N3O3S — CID 717165

IUPAC6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N3O3S/c12-5-1-2-6(7(13)3-5)8(17)4-20-10-9(18)14-11(19)16-15-10/h1-3H,4H2,(H2,14,16,18,19)
InChIKeyFLWUBBFOZPHWCD-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.74
Rot. Bonds4

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

6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 717165) has the molecular formula C11H7Cl2N3O3S and a molecular weight of 332.17 g/mol. Its IUPAC name is 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID717165
Molecular FormulaC11H7Cl2N3O3S
Molecular Weight332.17 g/mol
Exact Mass330.96
IUPAC Name6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N3O3S/c12-5-1-2-6(7(13)3-5)8(17)4-20-10-9(18)14-11(19)16-15-10/h1-3H,4H2,(H2,14,16,18,19)
InChIKeyFLWUBBFOZPHWCD-UHFFFAOYSA-N
XLogP1.74
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[(2-oxo-2-phenylethyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
CID 646523
6-[(2,4-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
CID 338294
6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 4399841
6-[2-(4-chlorophenyl)-2-oxoethylthio]-2H,4H-1,2,4-triazine-3,5-dione
CID 676837
S-(3,5-dihydroxy-1,2,4-triazin-6-yl) 4-chlorobenzenecarbothioate
CID 727935
6-[(2,6-dichlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 338295
6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione
CID 125306151
6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
CID 56766454
6-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
CID 2362439
6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 11810612

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (CID 717165) is 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is FLWUBBFOZPHWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O3S/c12-5-1-2-6(7(13)3-5)8(17)4-20-10-9(18)14-11(19)16-15-10/h1-3H,4H2,(H2,14,16,18,19).
What are the key properties of 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 332.17 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 717165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).