2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone

C17H18N4O3 — CID 121190121

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C17H18N4O3/c22-17(6-11-1-4-15-16(5-11)24-10-23-15)20-7-13(8-20)21-9-14(18-19-21)12-2-3-12/h1,4-5,9,12-13H,2-3,6-8,10H2
InChIKeyJSTAGVFOYHQDGW-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.51
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 121190121) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
PubChem CID121190121
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C17H18N4O3/c22-17(6-11-1-4-15-16(5-11)24-10-23-15)20-7-13(8-20)21-9-14(18-19-21)12-2-3-12/h1,4-5,9,12-13H,2-3,6-8,10H2
InChIKeyJSTAGVFOYHQDGW-UHFFFAOYSA-N
XLogP1.51
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 124728173
1,3-benzodioxol-5-yl-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]methanone
CID 46982872
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 121189855
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[[1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
CID 91629996
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-benzofuran-2-yl-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121189888
2-(benzimidazol-1-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190056
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone (CID 121190121) is 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is JSTAGVFOYHQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(6-11-1-4-15-16(5-11)24-10-23-15)20-7-13(8-20)21-9-14(18-19-21)12-2-3-12/h1,4-5,9,12-13H,2-3,6-8,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 326.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 121190121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).