(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate

C9H7N3O4 — CID 174610582

IUPAC(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate
SMILESO=C(On1[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C9H7N3O4/c13-7(6-4-2-1-3-5-6)16-12-9(15)10-8(14)11-12/h1-5H,(H2,10,11,14,15)
InChIKeyHXJIZUOBJGLFGV-UHFFFAOYSA-N
MW221.17 g/mol
LogP-0.87
Rot. Bonds2

About (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate

(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate (PubChem CID 174610582) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate.

Molecular Properties

Compound Name(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate
PubChem CID174610582
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate
SMILESO=C(On1[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C9H7N3O4/c13-7(6-4-2-1-3-5-6)16-12-9(15)10-8(14)11-12/h1-5H,(H2,10,11,14,15)
InChIKeyHXJIZUOBJGLFGV-UHFFFAOYSA-N
XLogP-0.87
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate?
The IUPAC name of (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate (CID 174610582) is (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate.
What is the SMILES notation for (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate?
The canonical SMILES for (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate is O=C(On1[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate?
The InChIKey is HXJIZUOBJGLFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c13-7(6-4-2-1-3-5-6)16-12-9(15)10-8(14)11-12/h1-5H,(H2,10,11,14,15).
What are the key properties of (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate?
(3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate has a molecular weight of 221.17 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-1,2,4-triazolidin-1-yl) benzoate is sourced from PubChem (CID 174610582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).