1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione

C13H21N5O2 — CID 62117125

IUPAC1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NC(C)c2nncn2C)C1=O
InChIInChI=1S/C13H21N5O2/c1-5-8(2)18-11(19)6-10(13(18)20)15-9(3)12-16-14-7-17(12)4/h7-10,15H,5-6H2,1-4H3
InChIKeyCYWUCHKDCDQRFF-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.39
Rot. Bonds5

About 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione

1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione (PubChem CID 62117125) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione
PubChem CID62117125
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NC(C)c2nncn2C)C1=O
InChIInChI=1S/C13H21N5O2/c1-5-8(2)18-11(19)6-10(13(18)20)15-9(3)12-16-14-7-17(12)4/h7-10,15H,5-6H2,1-4H3
InChIKeyCYWUCHKDCDQRFF-UHFFFAOYSA-N
XLogP0.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.39
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 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione (CID 62117125) is 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(NC(C)c2nncn2C)C1=O.
What is the InChIKey of 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is CYWUCHKDCDQRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-8(2)18-11(19)6-10(13(18)20)15-9(3)12-16-14-7-17(12)4/h7-10,15H,5-6H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione?
1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 279.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 62117125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).