5-carboxy-2H-triazole-4-carboxylate

C4H2N3O4- — CID 6414495

IUPAC5-carboxy-2H-triazole-4-carboxylate
SMILESO=C([O-])c1n[nH]nc1C(=O)O
InChIInChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)/p-1
InChIKeyTZFOEYRGARRRGO-UHFFFAOYSA-M
MW156.08 g/mol
LogP-2.13
Rot. Bonds2

About 5-carboxy-2H-triazole-4-carboxylate

5-carboxy-2H-triazole-4-carboxylate (PubChem CID 6414495) has the molecular formula C4H2N3O4- and a molecular weight of 156.08 g/mol. Its IUPAC name is 5-carboxy-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name5-carboxy-2H-triazole-4-carboxylate
PubChem CID6414495
Molecular FormulaC4H2N3O4-
Molecular Weight156.08 g/mol
Exact Mass156.01
IUPAC Name5-carboxy-2H-triazole-4-carboxylate
SMILESO=C([O-])c1n[nH]nc1C(=O)O
InChIInChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)/p-1
InChIKeyTZFOEYRGARRRGO-UHFFFAOYSA-M
XLogP-2.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.08
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-carboxy-2H-triazole-4-carboxylate?
The IUPAC name of 5-carboxy-2H-triazole-4-carboxylate (CID 6414495) is 5-carboxy-2H-triazole-4-carboxylate.
What is the SMILES notation for 5-carboxy-2H-triazole-4-carboxylate?
The canonical SMILES for 5-carboxy-2H-triazole-4-carboxylate is O=C([O-])c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-carboxy-2H-triazole-4-carboxylate?
The InChIKey is TZFOEYRGARRRGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)/p-1.
What are the key properties of 5-carboxy-2H-triazole-4-carboxylate?
5-carboxy-2H-triazole-4-carboxylate has a molecular weight of 156.08 g/mol, XLogP of -2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-2H-triazole-4-carboxylate is sourced from PubChem (CID 6414495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).