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

C11H8ClN3O3S — CID 676837

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18)
InChIKeyKJNXSVIODIZLFC-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.09
Rot. Bonds4

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

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 676837) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID676837
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18)
InChIKeyKJNXSVIODIZLFC-UHFFFAOYSA-N
XLogP1.09
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-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-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (CID 676837) is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is KJNXSVIODIZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-10-9(17)13-11(18)15-14-10/h1-4H,5H2,(H2,13,15,17,18).
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 297.72 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 676837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).