2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C12H21N5O — CID 63999918

IUPAC2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H21N5O/c1-9(11(18)16-6-4-5-7-16)17-8-10(14-15-17)12(2,3)13/h8-9H,4-7,13H2,1-3H3
InChIKeyPQKWFLIOKKITCG-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.66
Rot. Bonds3

About 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 63999918) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID63999918
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1cc(C(C)(C)N)nn1
InChIInChI=1S/C12H21N5O/c1-9(11(18)16-6-4-5-7-16)17-8-10(14-15-17)12(2,3)13/h8-9H,4-7,13H2,1-3H3
InChIKeyPQKWFLIOKKITCG-UHFFFAOYSA-N
XLogP0.66
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 63999918) is 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)n1cc(C(C)(C)N)nn1.
What is the InChIKey of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PQKWFLIOKKITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(11(18)16-6-4-5-7-16)17-8-10(14-15-17)12(2,3)13/h8-9H,4-7,13H2,1-3H3.
What are the key properties of 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 63999918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).