1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one

C10H16N4O — CID 121178618

IUPAC1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C10H16N4O/c1-2-3-10(15)13-7-4-9(8-13)14-11-5-6-12-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAHWZURWJFDKFTA-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.85
Rot. Bonds3

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

1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 121178618) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID121178618
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C10H16N4O/c1-2-3-10(15)13-7-4-9(8-13)14-11-5-6-12-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAHWZURWJFDKFTA-UHFFFAOYSA-N
XLogP0.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.85
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]butan-1-one?
The IUPAC name of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 121178618) is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is AHWZURWJFDKFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-2-3-10(15)13-7-4-9(8-13)14-11-5-6-12-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one?
1-[3-(triazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 208.26 g/mol, XLogP of 0.85, 3 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]butan-1-one is sourced from PubChem (CID 121178618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).