6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione

C11H9N3O3S — CID 646523

IUPAC6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-10-9(16)12-11(17)14-13-10/h1-5H,6H2,(H2,12,14,16,17)
InChIKeyOWMOXLXHCHCCRB-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.43
Rot. Bonds4

About 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione

6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 646523) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID646523
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-10-9(16)12-11(17)14-13-10/h1-5H,6H2,(H2,12,14,16,17)
InChIKeyOWMOXLXHCHCCRB-UHFFFAOYSA-N
XLogP0.43
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione (CID 646523) is 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione is O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is OWMOXLXHCHCCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-10-9(16)12-11(17)14-13-10/h1-5H,6H2,(H2,12,14,16,17).
What are the key properties of 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione?
6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 263.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 646523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).