1-(2H-triazol-4-yl)pyrrolidine-2,5-dione

C6H6N4O2 — CID 70083719

IUPAC1-(2H-triazol-4-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cn[nH]n1
InChIInChI=1S/C6H6N4O2/c11-5-1-2-6(12)10(5)4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9)
InChIKeyFOTSHCUGMOOYOT-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.54
Rot. Bonds1

About 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione

1-(2H-triazol-4-yl)pyrrolidine-2,5-dione (PubChem CID 70083719) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2H-triazol-4-yl)pyrrolidine-2,5-dione
PubChem CID70083719
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-(2H-triazol-4-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1cn[nH]n1
InChIInChI=1S/C6H6N4O2/c11-5-1-2-6(12)10(5)4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9)
InChIKeyFOTSHCUGMOOYOT-UHFFFAOYSA-N
XLogP-0.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)-1H-pyrazol-5-yl]pyrrolidine-2,5-dione
CID 79503456
1-(2H-triazol-4-yl)piperazine;hydrochloride
CID 174759148
4-(3,4-dihydropyrazol-2-yl)-2H-triazole
CID 174361598
4-(2H-triazol-4-yl)piperazine-1-carboxamide
CID 174978419
6-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carbonitrile
CID 71813200
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 142642485
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 917152
(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167203189
1-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 43547645
1-pyridin-3-ylpyrrolidine-2,5-dione
CID 2737832
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(2H-triazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 118248281
1-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]piperidine-2,6-dione
CID 60814169

Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione (CID 70083719) is 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1cn[nH]n1.
What is the InChIKey of 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione?
The InChIKey is FOTSHCUGMOOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c11-5-1-2-6(12)10(5)4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9).
What are the key properties of 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione?
1-(2H-triazol-4-yl)pyrrolidine-2,5-dione has a molecular weight of 166.14 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 70083719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).