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

C11H9N3O3S — CID 135592221

IUPAC3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-11-12-9(16)10(17)13-14-11/h1-5H,6H2,(H,13,17)(H,12,14,16)
InChIKeyPUQBLCBKHKCRCM-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.43
Rot. Bonds4

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

3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 135592221) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID135592221
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-11-12-9(16)10(17)13-14-11/h1-5H,6H2,(H,13,17)(H,12,14,16)
InChIKeyPUQBLCBKHKCRCM-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

Computed Properties (RDKit)

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

Analyze 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-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 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 135592221) is 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is O=C(CSc1n[nH]c(=O)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is PUQBLCBKHKCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-11-12-9(16)10(17)13-14-11/h1-5H,6H2,(H,13,17)(H,12,14,16).
What are the key properties of 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-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 3-phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 135592221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).