1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C8H12N4O — CID 121178479

IUPAC1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C8H12N4O/c1-7(13)11-5-2-8(6-11)12-9-3-4-10-12/h3-4,8H,2,5-6H2,1H3
InChIKeyXISJHPQDXYFCBK-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.07
Rot. Bonds1

About 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 121178479) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID121178479
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C8H12N4O/c1-7(13)11-5-2-8(6-11)12-9-3-4-10-12/h3-4,8H,2,5-6H2,1H3
InChIKeyXISJHPQDXYFCBK-UHFFFAOYSA-N
XLogP0.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 121178479) is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XISJHPQDXYFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-7(13)11-5-2-8(6-11)12-9-3-4-10-12/h3-4,8H,2,5-6H2,1H3.
What are the key properties of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 180.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121178479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).