2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione

C9H9N3O3S — CID 107786103

IUPAC2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1=CC(=O)CC1
InChIInChI=1S/C9H9N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-3-2-5(13)4-6/h4H,2-3H2,1H3,(H,11,15)
InChIKeyQCUIZMZQZRRXHF-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.19
Rot. Bonds2

About 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786103) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786103
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1=CC(=O)CC1
InChIInChI=1S/C9H9N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-3-2-5(13)4-6/h4H,2-3H2,1H3,(H,11,15)
InChIKeyQCUIZMZQZRRXHF-UHFFFAOYSA-N
XLogP-0.19
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-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 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione (CID 107786103) is 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SC1=CC(=O)CC1.
What is the InChIKey of 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is QCUIZMZQZRRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-3-2-5(13)4-6/h4H,2-3H2,1H3,(H,11,15).
What are the key properties of 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 239.26 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).