4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione

C8H9N5O3 — CID 115348358

IUPAC4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)Cn2ccnn2)CC(=O)N1
InChIInChI=1S/C8H9N5O3/c14-6-3-12(4-7(15)10-6)8(16)5-13-2-1-9-11-13/h1-2H,3-5H2,(H,10,14,15)
InChIKeyZMGZQBAMLOCYLG-UHFFFAOYSA-N
MW223.19 g/mol
LogP-2.24
Rot. Bonds2

About 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione

4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione (PubChem CID 115348358) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione
PubChem CID115348358
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)Cn2ccnn2)CC(=O)N1
InChIInChI=1S/C8H9N5O3/c14-6-3-12(4-7(15)10-6)8(16)5-13-2-1-9-11-13/h1-2H,3-5H2,(H,10,14,15)
InChIKeyZMGZQBAMLOCYLG-UHFFFAOYSA-N
XLogP-2.24
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione (CID 115348358) is 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione is O=C1CN(C(=O)Cn2ccnn2)CC(=O)N1.
What is the InChIKey of 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione?
The InChIKey is ZMGZQBAMLOCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c14-6-3-12(4-7(15)10-6)8(16)5-13-2-1-9-11-13/h1-2H,3-5H2,(H,10,14,15).
What are the key properties of 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione?
4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione has a molecular weight of 223.19 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(triazol-1-yl)acetyl]piperazine-2,6-dione is sourced from PubChem (CID 115348358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).