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

C8H13N3O4 — CID 107409400

IUPAC2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O4/c1-3-4(2)5(6(12)13)11-7(14)9-10-8(11)15/h4-5H,3H2,1-2H3,(H,9,14)(H,10,15)(H,12,13)
InChIKeyKKIBXGNVWJUEOQ-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.46
Rot. Bonds4

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

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid (PubChem CID 107409400) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
PubChem CID107409400
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O4/c1-3-4(2)5(6(12)13)11-7(14)9-10-8(11)15/h4-5H,3H2,1-2H3,(H,9,14)(H,10,15)(H,12,13)
InChIKeyKKIBXGNVWJUEOQ-UHFFFAOYSA-N
XLogP-0.46
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid (CID 107409400) is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid is CCC(C)C(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-methylpentanoic acid?
The InChIKey is KKIBXGNVWJUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-3-4(2)5(6(12)13)11-7(14)9-10-8(11)15/h4-5H,3H2,1-2H3,(H,9,14)(H,10,15)(H,12,13).
What are the key properties of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid?
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid has a molecular weight of 215.21 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid is sourced from PubChem (CID 107409400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).