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

C7H11N3O4 — CID 107409488

IUPAC4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid
SMILESCC(CCC(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H11N3O4/c1-4(2-3-5(11)12)10-6(13)8-9-7(10)14/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,11,12)
InChIKeyNKLFJWNXNMBFFN-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.71
Rot. Bonds4

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

4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid (PubChem CID 107409488) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid
PubChem CID107409488
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid
SMILESCC(CCC(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H11N3O4/c1-4(2-3-5(11)12)10-6(13)8-9-7(10)14/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,11,12)
InChIKeyNKLFJWNXNMBFFN-UHFFFAOYSA-N
XLogP-0.71
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
CID 107409400
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid
CID 107409576
magnesium;hydride;4-methylpentanoic acid
CID 174689724
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885
4-(4-methylpyrazol-1-yl)pentanoic acid
CID 62213453
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
CID 62213269

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid?
The IUPAC name of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid (CID 107409488) is 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid.
What is the SMILES notation for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid?
The canonical SMILES for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid is CC(CCC(=O)O)n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid?
The InChIKey is NKLFJWNXNMBFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-4(2-3-5(11)12)10-6(13)8-9-7(10)14/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,11,12).
What are the key properties of 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid?
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid has a molecular weight of 201.18 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pentanoic acid is sourced from PubChem (CID 107409488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).