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

C6H9N3O5 — CID 107409547

IUPAC2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H9N3O5/c1-14-2-3(4(10)11)9-5(12)7-8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11)
InChIKeyGLENUWSLEDUHFJ-UHFFFAOYSA-N
MW203.15 g/mol
LogP-1.86
Rot. Bonds4

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

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid (PubChem CID 107409547) has the molecular formula C6H9N3O5 and a molecular weight of 203.15 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid
PubChem CID107409547
Molecular FormulaC6H9N3O5
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H9N3O5/c1-14-2-3(4(10)11)9-5(12)7-8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11)
InChIKeyGLENUWSLEDUHFJ-UHFFFAOYSA-N
XLogP-1.86
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid (CID 107409547) is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid is COCC(C(=O)O)n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid?
The InChIKey is GLENUWSLEDUHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O5/c1-14-2-3(4(10)11)9-5(12)7-8-6(9)13/h3H,2H2,1H3,(H,7,12)(H,8,13)(H,10,11).
What are the key properties of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid?
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid has a molecular weight of 203.15 g/mol, XLogP of -1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 107409547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).