1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone

C11H18N4O — CID 167456759

IUPAC1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
SMILESCC(C)C1CCN(C(=O)Cn2nccn2)C1
InChIInChI=1S/C11H18N4O/c1-9(2)10-3-6-14(7-10)11(16)8-15-12-4-5-13-15/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyIOLRRKXPDFTZSH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.78
Rot. Bonds3

About 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone

1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone (PubChem CID 167456759) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
PubChem CID167456759
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
SMILESCC(C)C1CCN(C(=O)Cn2nccn2)C1
InChIInChI=1S/C11H18N4O/c1-9(2)10-3-6-14(7-10)11(16)8-15-12-4-5-13-15/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyIOLRRKXPDFTZSH-UHFFFAOYSA-N
XLogP0.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone (CID 167456759) is 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone is CC(C)C1CCN(C(=O)Cn2nccn2)C1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
The InChIKey is IOLRRKXPDFTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9(2)10-3-6-14(7-10)11(16)8-15-12-4-5-13-15/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone?
1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone has a molecular weight of 222.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 167456759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).