1H-1,2,4-triazole-3,5-dicarboxylic acid

C4H3N3O4 — CID 14948771

IUPAC1H-1,2,4-triazole-3,5-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H3N3O4/c8-3(9)1-5-2(4(10)11)7-6-1/h(H,8,9)(H,10,11)(H,5,6,7)
InChIKeyUJXWDYHVZBKHMB-UHFFFAOYSA-N
MW157.09 g/mol
LogP-0.80
Rot. Bonds2

About 1H-1,2,4-triazole-3,5-dicarboxylic acid

1H-1,2,4-triazole-3,5-dicarboxylic acid (PubChem CID 14948771) has the molecular formula C4H3N3O4 and a molecular weight of 157.09 g/mol. Its IUPAC name is 1H-1,2,4-triazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1H-1,2,4-triazole-3,5-dicarboxylic acid
PubChem CID14948771
Molecular FormulaC4H3N3O4
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name1H-1,2,4-triazole-3,5-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H3N3O4/c8-3(9)1-5-2(4(10)11)7-6-1/h(H,8,9)(H,10,11)(H,5,6,7)
InChIKeyUJXWDYHVZBKHMB-UHFFFAOYSA-N
XLogP-0.80
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1H-1,2,4-triazole-3,5-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-3,5-dicarboxylic acid?
The IUPAC name of 1H-1,2,4-triazole-3,5-dicarboxylic acid (CID 14948771) is 1H-1,2,4-triazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1H-1,2,4-triazole-3,5-dicarboxylic acid?
The canonical SMILES for 1H-1,2,4-triazole-3,5-dicarboxylic acid is O=C(O)c1n[nH]c(C(=O)O)n1.
What is the InChIKey of 1H-1,2,4-triazole-3,5-dicarboxylic acid?
The InChIKey is UJXWDYHVZBKHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4/c8-3(9)1-5-2(4(10)11)7-6-1/h(H,8,9)(H,10,11)(H,5,6,7).
What are the key properties of 1H-1,2,4-triazole-3,5-dicarboxylic acid?
1H-1,2,4-triazole-3,5-dicarboxylic acid has a molecular weight of 157.09 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-3,5-dicarboxylic acid is sourced from PubChem (CID 14948771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).