1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one

C12H19N5O2 — CID 106209486

IUPAC1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
SMILESNCCCCc1cn(CC(=O)N2CCCC2=O)nn1
InChIInChI=1S/C12H19N5O2/c13-6-2-1-4-10-8-16(15-14-10)9-12(19)17-7-3-5-11(17)18/h8H,1-7,9,13H2
InChIKeyXQJRXZFWBDICHP-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.29
Rot. Bonds6

About 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one

1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one (PubChem CID 106209486) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
PubChem CID106209486
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
SMILESNCCCCc1cn(CC(=O)N2CCCC2=O)nn1
InChIInChI=1S/C12H19N5O2/c13-6-2-1-4-10-8-16(15-14-10)9-12(19)17-7-3-5-11(17)18/h8H,1-7,9,13H2
InChIKeyXQJRXZFWBDICHP-UHFFFAOYSA-N
XLogP-0.29
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one (CID 106209486) is 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one is NCCCCc1cn(CC(=O)N2CCCC2=O)nn1.
What is the InChIKey of 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one?
The InChIKey is XQJRXZFWBDICHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-6-2-1-4-10-8-16(15-14-10)9-12(19)17-7-3-5-11(17)18/h8H,1-7,9,13H2.
What are the key properties of 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one?
1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one has a molecular weight of 265.32 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 106209486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).