1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C9H14N4O — CID 118359449

IUPAC1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncn(C)n1
InChIInChI=1S/C9H14N4O/c1-7(14)13-5-3-4-8(13)9-10-6-12(2)11-9/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyAAHBJLNLXROFNX-QMMMGPOBSA-N
MW194.24 g/mol
LogP0.50
Rot. Bonds1

About 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 118359449) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID118359449
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncn(C)n1
InChIInChI=1S/C9H14N4O/c1-7(14)13-5-3-4-8(13)9-10-6-12(2)11-9/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyAAHBJLNLXROFNX-QMMMGPOBSA-N
XLogP0.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 118359449) is 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1ncn(C)n1.
What is the InChIKey of 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is AAHBJLNLXROFNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O/c1-7(14)13-5-3-4-8(13)9-10-6-12(2)11-9/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 194.24 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118359449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).