1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C18H20ClN5O3 — CID 91629991

IUPAC1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(C(=O)COc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C18H20ClN5O3/c19-13-3-5-16(6-4-13)27-12-18(26)23-10-15(11-23)24-9-14(20-21-24)8-22-7-1-2-17(22)25/h3-6,9,15H,1-2,7-8,10-12H2
InChIKeyVMJAPGBFENADAX-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.52
Rot. Bonds6

About 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91629991) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID91629991
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(C(=O)COc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C18H20ClN5O3/c19-13-3-5-16(6-4-13)27-12-18(26)23-10-15(11-23)24-9-14(20-21-24)8-22-7-1-2-17(22)25/h3-6,9,15H,1-2,7-8,10-12H2
InChIKeyVMJAPGBFENADAX-UHFFFAOYSA-N
XLogP1.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(1H-1,2,3-triazol-1-yl)azetidin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 75483915
2-(4-chlorophenoxy)-2-methyl-1-(3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 91624929
2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
CID 97342649
2-(2,4-Dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone
CID 136554842
2-(4-chloro-3-fluorophenoxy)-N-[4-(1-cyclobutyltriazol-4-yl)but-1-en-2-yl]acetamide
CID 156382818
2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide
CID 167267278
6-Chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 139232239
1-((1-(1-(2-(2-fluorophenoxy)acetyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91817106
1-((1-(1-(2-(4-fluorophenoxy)acetyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 92118556
1-((1-(1-(2-(2-fluorophenoxy)propanoyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 92118787
2-(2-Fluorophenoxy)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]ethanone
CID 92119006
2-(4-Fluorophenoxy)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]ethanone
CID 92119007

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91629991) is 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cn(C2CN(C(=O)COc3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is VMJAPGBFENADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c19-13-3-5-16(6-4-13)27-12-18(26)23-10-15(11-23)24-9-14(20-21-24)8-22-7-1-2-17(22)25/h3-6,9,15H,1-2,7-8,10-12H2.
What are the key properties of 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 389.84 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[2-(4-chlorophenoxy)acetyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91629991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).