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

C11H16N4O2 — CID 164640089

IUPAC(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione
SMILESCC[C@@]1(C)CC(=O)N(Cc2ncnn2C)C1=O
InChIInChI=1S/C11H16N4O2/c1-4-11(2)5-9(16)15(10(11)17)6-8-12-7-13-14(8)3/h7H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyJGYXNYDRXGOQLF-NSHDSACASA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds3

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

(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 164640089) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione
PubChem CID164640089
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione
SMILESCC[C@@]1(C)CC(=O)N(Cc2ncnn2C)C1=O
InChIInChI=1S/C11H16N4O2/c1-4-11(2)5-9(16)15(10(11)17)6-8-12-7-13-14(8)3/h7H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyJGYXNYDRXGOQLF-NSHDSACASA-N
XLogP0.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione (CID 164640089) is (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione is CC[C@@]1(C)CC(=O)N(Cc2ncnn2C)C1=O.
What is the InChIKey of (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is JGYXNYDRXGOQLF-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-11(2)5-9(16)15(10(11)17)6-8-12-7-13-14(8)3/h7H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164640089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).