3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione

C13H21N5O2 — CID 61004431

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(NCc2nncn2C)C1=O
InChIInChI=1S/C13H21N5O2/c1-4-9(5-2)18-12(19)6-10(13(18)20)14-7-11-16-15-8-17(11)3/h8-10,14H,4-7H2,1-3H3
InChIKeyJSGMMPKQIFFPOP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.22
Rot. Bonds6

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione

3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione (PubChem CID 61004431) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione
PubChem CID61004431
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(NCc2nncn2C)C1=O
InChIInChI=1S/C13H21N5O2/c1-4-9(5-2)18-12(19)6-10(13(18)20)14-7-11-16-15-8-17(11)3/h8-10,14H,4-7H2,1-3H3
InChIKeyJSGMMPKQIFFPOP-UHFFFAOYSA-N
XLogP0.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.22
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 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione (CID 61004431) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione is CCC(CC)N1C(=O)CC(NCc2nncn2C)C1=O.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione?
The InChIKey is JSGMMPKQIFFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-9(5-2)18-12(19)6-10(13(18)20)14-7-11-16-15-8-17(11)3/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione?
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione has a molecular weight of 279.34 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-pentan-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 61004431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).