1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one

C16H15N3O3 — CID 126828561

IUPAC1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(C2CCC2)nn1)c1cccc2c1OCO2
InChIInChI=1S/C16H15N3O3/c20-14(13-5-2-6-15-16(13)22-10-21-15)8-7-11-9-19(18-17-11)12-3-1-4-12/h2,5-9,12H,1,3-4,10H2
InChIKeyHIEUPUHNTPXGCS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.63
Rot. Bonds4

About 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one

1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one (PubChem CID 126828561) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one
PubChem CID126828561
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(C2CCC2)nn1)c1cccc2c1OCO2
InChIInChI=1S/C16H15N3O3/c20-14(13-5-2-6-15-16(13)22-10-21-15)8-7-11-9-19(18-17-11)12-3-1-4-12/h2,5-9,12H,1,3-4,10H2
InChIKeyHIEUPUHNTPXGCS-UHFFFAOYSA-N
XLogP2.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-tert-butyl-3-(1-cyclohexyltriazol-4-yl)prop-2-enamide
CID 141421813
benzyl 3-(1-cyclohexyltriazol-4-yl)prop-2-enoate
CID 174931249
1,3-benzodioxole-4-carboxylate
CID 6946476
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95737390
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124569507
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one (CID 126828561) is 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one is O=C(C=Cc1cn(C2CCC2)nn1)c1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is HIEUPUHNTPXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-14(13-5-2-6-15-16(13)22-10-21-15)8-7-11-9-19(18-17-11)12-3-1-4-12/h2,5-9,12H,1,3-4,10H2.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one?
1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one has a molecular weight of 297.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-3-(1-cyclobutyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126828561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).