3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one

C16H19ClN4O2 — CID 154743403

IUPAC3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(n2cc(COc3ccccc3Cl)nn2)C1=O
InChIInChI=1S/C16H19ClN4O2/c1-11(2)20-8-7-14(16(20)22)21-9-12(18-19-21)10-23-15-6-4-3-5-13(15)17/h3-6,9,11,14H,7-8,10H2,1-2H3
InChIKeyYANJXSBMHNHWHI-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.69
Rot. Bonds5

About 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one

3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 154743403) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID154743403
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(n2cc(COc3ccccc3Cl)nn2)C1=O
InChIInChI=1S/C16H19ClN4O2/c1-11(2)20-8-7-14(16(20)22)21-9-12(18-19-21)10-23-15-6-4-3-5-13(15)17/h3-6,9,11,14H,7-8,10H2,1-2H3
InChIKeyYANJXSBMHNHWHI-UHFFFAOYSA-N
XLogP2.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 154743403) is 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CCC(n2cc(COc3ccccc3Cl)nn2)C1=O.
What is the InChIKey of 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is YANJXSBMHNHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11(2)20-8-7-14(16(20)22)21-9-12(18-19-21)10-23-15-6-4-3-5-13(15)17/h3-6,9,11,14H,7-8,10H2,1-2H3.
What are the key properties of 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 334.81 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenoxy)methyl]triazol-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 154743403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).