(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

C16H17N3O6 — CID 25222343

IUPAC(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCC1(C(=O)On2[nH]c(=O)n(-c3ccccc3)c2=O)CC(C)OC1=O
InChIInChI=1S/C16H17N3O6/c1-3-16(9-10(2)24-12(16)20)13(21)25-19-15(23)18(14(22)17-19)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,22)
InChIKeyNQXVBXUVNRGVAH-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.01
Rot. Bonds4

About (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 25222343) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID25222343
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCC1(C(=O)On2[nH]c(=O)n(-c3ccccc3)c2=O)CC(C)OC1=O
InChIInChI=1S/C16H17N3O6/c1-3-16(9-10(2)24-12(16)20)13(21)25-19-15(23)18(14(22)17-19)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,22)
InChIKeyNQXVBXUVNRGVAH-UHFFFAOYSA-N
XLogP0.01
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate 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 (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (CID 25222343) is (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is CCC1(C(=O)On2[nH]c(=O)n(-c3ccccc3)c2=O)CC(C)OC1=O.
What is the InChIKey of (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is NQXVBXUVNRGVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-3-16(9-10(2)24-12(16)20)13(21)25-19-15(23)18(14(22)17-19)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,22).
What are the key properties of (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 25222343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).