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

C7H7N3O4 — CID 107409576

IUPAC2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid
SMILESC#CCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H7N3O4/c1-2-3-4(5(11)12)10-6(13)8-9-7(10)14/h1,4H,3H2,(H,8,13)(H,9,14)(H,11,12)
InChIKeyMQWRAPWFTPHJSF-UHFFFAOYSA-N
MW197.15 g/mol
LogP-1.49
Rot. Bonds3

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

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid (PubChem CID 107409576) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid
PubChem CID107409576
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid
SMILESC#CCC(C(=O)O)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H7N3O4/c1-2-3-4(5(11)12)10-6(13)8-9-7(10)14/h1,4H,3H2,(H,8,13)(H,9,14)(H,11,12)
InChIKeyMQWRAPWFTPHJSF-UHFFFAOYSA-N
XLogP-1.49
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid?
The IUPAC name of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid (CID 107409576) is 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid.
What is the SMILES notation for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid?
The canonical SMILES for 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid is C#CCC(C(=O)O)n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid?
The InChIKey is MQWRAPWFTPHJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-2-3-4(5(11)12)10-6(13)8-9-7(10)14/h1,4H,3H2,(H,8,13)(H,9,14)(H,11,12).
What are the key properties of 2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid?
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)pent-4-ynoic acid has a molecular weight of 197.15 g/mol, XLogP of -1.49, 3 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)pent-4-ynoic acid is sourced from PubChem (CID 107409576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).