1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone

C12H18N4O — CID 120949847

IUPAC1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C12H18N4O/c1-9(17)16-6-2-3-11(16)7-15-8-12(13-14-15)10-4-5-10/h8,10-11H,2-7H2,1H3/t11-/m0/s1
InChIKeyUONOWSRPYFQDIQ-NSHDSACASA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds3

About 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 120949847) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID120949847
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1Cn1cc(C2CC2)nn1
InChIInChI=1S/C12H18N4O/c1-9(17)16-6-2-3-11(16)7-15-8-12(13-14-15)10-4-5-10/h8,10-11H,2-7H2,1H3/t11-/m0/s1
InChIKeyUONOWSRPYFQDIQ-NSHDSACASA-N
XLogP1.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone (CID 120949847) is 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1Cn1cc(C2CC2)nn1.
What is the InChIKey of 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is UONOWSRPYFQDIQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(17)16-6-2-3-11(16)7-15-8-12(13-14-15)10-4-5-10/h8,10-11H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120949847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).