2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid

C7H9N3O5 — CID 107410269

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O5/c11-5(12)2-1-4(6(13)14)10-3-8-9-7(10)15/h3-4H,1-2H2,(H,9,15)(H,11,12)(H,13,14)
InChIKeyWDZUVXFWOOBTHF-UHFFFAOYSA-N
MW215.16 g/mol
LogP-0.94
Rot. Bonds5

About 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid

2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid (PubChem CID 107410269) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid
PubChem CID107410269
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O5/c11-5(12)2-1-4(6(13)14)10-3-8-9-7(10)15/h3-4H,1-2H2,(H,9,15)(H,11,12)(H,13,14)
InChIKeyWDZUVXFWOOBTHF-UHFFFAOYSA-N
XLogP-0.94
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410243
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410326
5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410386
5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410426

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid (CID 107410269) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid?
The InChIKey is WDZUVXFWOOBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c11-5(12)2-1-4(6(13)14)10-3-8-9-7(10)15/h3-4H,1-2H2,(H,9,15)(H,11,12)(H,13,14).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid has a molecular weight of 215.16 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid is sourced from PubChem (CID 107410269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).