1H-1,2,4-triazole-3,5-dicarboxylate

C4HN3O4-2 — CID 75538900

IUPAC1H-1,2,4-triazole-3,5-dicarboxylate
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)/p-2
InChIKeyUJXWDYHVZBKHMB-UHFFFAOYSA-L
MW155.07 g/mol
LogP-3.47
Rot. Bonds2

About 1H-1,2,4-triazole-3,5-dicarboxylate

1H-1,2,4-triazole-3,5-dicarboxylate (PubChem CID 75538900) has the molecular formula C4HN3O4-2 and a molecular weight of 155.07 g/mol. Its IUPAC name is 1H-1,2,4-triazole-3,5-dicarboxylate.

Molecular Properties

Compound Name1H-1,2,4-triazole-3,5-dicarboxylate
PubChem CID75538900
Molecular FormulaC4HN3O4-2
Molecular Weight155.07 g/mol
Exact Mass155.00
IUPAC Name1H-1,2,4-triazole-3,5-dicarboxylate
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)/p-2
InChIKeyUJXWDYHVZBKHMB-UHFFFAOYSA-L
XLogP-3.47
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 5-3.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-3,5-dicarboxylate?
The IUPAC name of 1H-1,2,4-triazole-3,5-dicarboxylate (CID 75538900) is 1H-1,2,4-triazole-3,5-dicarboxylate.
What is the SMILES notation for 1H-1,2,4-triazole-3,5-dicarboxylate?
The canonical SMILES for 1H-1,2,4-triazole-3,5-dicarboxylate is O=C([O-])c1n[nH]c(C(=O)[O-])n1.
What is the InChIKey of 1H-1,2,4-triazole-3,5-dicarboxylate?
The InChIKey is UJXWDYHVZBKHMB-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1H-1,2,4-triazole-3,5-dicarboxylate?
1H-1,2,4-triazole-3,5-dicarboxylate has a molecular weight of 155.07 g/mol, XLogP of -3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-3,5-dicarboxylate is sourced from PubChem (CID 75538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).