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

C4H5N3O3 — CID 71757559

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)Cn1cn[nH]c1=O
InChIInChI=1S/C4H5N3O3/c8-3(9)1-7-2-5-6-4(7)10/h2H,1H2,(H,6,10)(H,8,9)
InChIKeyOIVFVZXRMPZYJT-UHFFFAOYSA-N
MW143.10 g/mol
LogP-1.34
Rot. Bonds2

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid (PubChem CID 71757559) has the molecular formula C4H5N3O3 and a molecular weight of 143.10 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
PubChem CID71757559
Molecular FormulaC4H5N3O3
Molecular Weight143.10 g/mol
Exact Mass143.03
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)Cn1cn[nH]c1=O
InChIInChI=1S/C4H5N3O3/c8-3(9)1-7-2-5-6-4(7)10/h2H,1H2,(H,6,10)(H,8,9)
InChIKeyOIVFVZXRMPZYJT-UHFFFAOYSA-N
XLogP-1.34
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid (CID 71757559) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid is O=C(O)Cn1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
The InChIKey is OIVFVZXRMPZYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3/c8-3(9)1-7-2-5-6-4(7)10/h2H,1H2,(H,6,10)(H,8,9).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid has a molecular weight of 143.10 g/mol, XLogP of -1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid is sourced from PubChem (CID 71757559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).