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

C6H7N3O5 — CID 107410394

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H7N3O5/c10-4(11)1-3(5(12)13)9-2-7-8-6(9)14/h2-3H,1H2,(H,8,14)(H,10,11)(H,12,13)
InChIKeyRTDMHEFSXVJXGC-UHFFFAOYSA-N
MW201.14 g/mol
LogP-1.33
Rot. Bonds4

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid (PubChem CID 107410394) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid
PubChem CID107410394
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H7N3O5/c10-4(11)1-3(5(12)13)9-2-7-8-6(9)14/h2-3H,1H2,(H,8,14)(H,10,11)(H,12,13)
InChIKeyRTDMHEFSXVJXGC-UHFFFAOYSA-N
XLogP-1.33
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
4-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410294
2-(5-oxo-1H-1,2,4-triazol-4-yl)pent-4-ynoic acid
CID 107410416

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid (CID 107410394) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid is O=C(O)CC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid?
The InChIKey is RTDMHEFSXVJXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c10-4(11)1-3(5(12)13)9-2-7-8-6(9)14/h2-3H,1H2,(H,8,14)(H,10,11)(H,12,13).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanedioic acid has a molecular weight of 201.14 g/mol, XLogP of -1.33, 4 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)butanedioic acid is sourced from PubChem (CID 107410394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).