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

C9H14N4O — CID 121019052

IUPAC1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C9H14N4O/c1-2-9(14)12-6-3-8(7-12)13-10-4-5-11-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVZKDLOWWJZSUMT-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.46
Rot. Bonds2

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

1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121019052) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121019052
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C9H14N4O/c1-2-9(14)12-6-3-8(7-12)13-10-4-5-11-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVZKDLOWWJZSUMT-UHFFFAOYSA-N
XLogP0.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.46
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]propan-1-one?
The IUPAC name of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121019052) is 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VZKDLOWWJZSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-2-9(14)12-6-3-8(7-12)13-10-4-5-11-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 194.24 g/mol, XLogP of 0.46, 2 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]propan-1-one is sourced from PubChem (CID 121019052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).