3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione

C13H21N5O2S — CID 63096823

IUPAC3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Sc2nnc(N)n2C(C)C)C1=O
InChIInChI=1S/C13H21N5O2S/c1-5-8(4)18-10(19)6-9(11(18)20)21-13-16-15-12(14)17(13)7(2)3/h7-9H,5-6H2,1-4H3,(H2,14,15)
InChIKeyQZUPDEKXELEUAI-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.46
Rot. Bonds5

About 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione

3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione (PubChem CID 63096823) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
PubChem CID63096823
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Sc2nnc(N)n2C(C)C)C1=O
InChIInChI=1S/C13H21N5O2S/c1-5-8(4)18-10(19)6-9(11(18)20)21-13-16-15-12(14)17(13)7(2)3/h7-9H,5-6H2,1-4H3,(H2,14,15)
InChIKeyQZUPDEKXELEUAI-UHFFFAOYSA-N
XLogP1.46
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione (CID 63096823) is 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(Sc2nnc(N)n2C(C)C)C1=O.
What is the InChIKey of 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
The InChIKey is QZUPDEKXELEUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-8(4)18-10(19)6-9(11(18)20)21-13-16-15-12(14)17(13)7(2)3/h7-9H,5-6H2,1-4H3,(H2,14,15).
What are the key properties of 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione has a molecular weight of 311.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 63096823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).