3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione

C11H16N4O2 — CID 54880575

IUPAC3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(Cc2ncn[nH]2)C1=O
InChIInChI=1S/C11H16N4O2/c1-3-11(4-2)5-9(16)15(10(11)17)6-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyHRFOZCDDWMGMNN-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.87
Rot. Bonds4

About 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione

3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 54880575) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione
PubChem CID54880575
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(Cc2ncn[nH]2)C1=O
InChIInChI=1S/C11H16N4O2/c1-3-11(4-2)5-9(16)15(10(11)17)6-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyHRFOZCDDWMGMNN-UHFFFAOYSA-N
XLogP0.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione (CID 54880575) is 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione is CCC1(CC)CC(=O)N(Cc2ncn[nH]2)C1=O.
What is the InChIKey of 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is HRFOZCDDWMGMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-3-11(4-2)5-9(16)15(10(11)17)6-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione?
3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 54880575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).