5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid

C8H9N5O4 — CID 107433380

IUPAC5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2cn[nH]n2)C(C(=O)O)CN1
InChIInChI=1S/C8H9N5O4/c14-6-3-13(5(2-9-6)8(16)17)7(15)4-1-10-12-11-4/h1,5H,2-3H2,(H,9,14)(H,16,17)(H,10,11,12)
InChIKeyUTBDLHKEAMVRLY-UHFFFAOYSA-N
MW239.19 g/mol
LogP-2.17
Rot. Bonds2

About 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid

5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid (PubChem CID 107433380) has the molecular formula C8H9N5O4 and a molecular weight of 239.19 g/mol. Its IUPAC name is 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid
PubChem CID107433380
Molecular FormulaC8H9N5O4
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Name5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2cn[nH]n2)C(C(=O)O)CN1
InChIInChI=1S/C8H9N5O4/c14-6-3-13(5(2-9-6)8(16)17)7(15)4-1-10-12-11-4/h1,5H,2-3H2,(H,9,14)(H,16,17)(H,10,11,12)
InChIKeyUTBDLHKEAMVRLY-UHFFFAOYSA-N
XLogP-2.17
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid (CID 107433380) is 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)c2cn[nH]n2)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is UTBDLHKEAMVRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4/c14-6-3-13(5(2-9-6)8(16)17)7(15)4-1-10-12-11-4/h1,5H,2-3H2,(H,9,14)(H,16,17)(H,10,11,12).
What are the key properties of 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid?
5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of -2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2H-triazole-4-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107433380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).