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

C11H8ClN3O3S — CID 135634811

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-11-13-9(17)10(18)14-15-11/h1-4H,5H2,(H,14,18)(H,13,15,17)
InChIKeyMZHZAPWZDQDAGQ-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.09
Rot. Bonds4

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

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 135634811) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID135634811
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-11-13-9(17)10(18)14-15-11/h1-4H,5H2,(H,14,18)(H,13,15,17)
InChIKeyMZHZAPWZDQDAGQ-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

Computed Properties (RDKit)

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

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

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Related Compounds

4-amino-3-((2-(4-chlorophenyl)-2-oxoethyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7196703
3-[(4-Chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175066
6-[2-(4-chlorophenyl)-2-oxoethylthio]-2H,4H-1,2,4-triazine-3,5-dione
CID 676837
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
CID 135466662
6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one
CID 10469878
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione
CID 21179036
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55023575
3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 60626261
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626368
3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 60645588
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786286
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786306

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 135634811) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is O=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is MZHZAPWZDQDAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-7-3-1-6(2-4-7)8(16)5-19-11-13-9(17)10(18)14-15-11/h1-4H,5H2,(H,14,18)(H,13,15,17).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-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 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 135634811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).