3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C17H17ClN4O4 — CID 126773273

IUPAC3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESCC(O)c1cn(C2CN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)C2)nn1
InChIInChI=1S/C17H17ClN4O4/c1-10(23)14-8-22(20-19-14)12-6-21(7-12)16(24)3-2-11-4-13(18)17-15(5-11)25-9-26-17/h2-5,8,10,12,23H,6-7,9H2,1H3
InChIKeyKLHYOIAHHDCUMK-UHFFFAOYSA-N
MW376.80 g/mol
LogP1.81
Rot. Bonds4

About 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 126773273) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID126773273
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESCC(O)c1cn(C2CN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)C2)nn1
InChIInChI=1S/C17H17ClN4O4/c1-10(23)14-8-22(20-19-14)12-6-21(7-12)16(24)3-2-11-4-13(18)17-15(5-11)25-9-26-17/h2-5,8,10,12,23H,6-7,9H2,1H3
InChIKeyKLHYOIAHHDCUMK-UHFFFAOYSA-N
XLogP1.81
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 126772991
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728
1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone
CID 97342658
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
CID 130539083
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 55488008
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 126773273) is 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is CC(O)c1cn(C2CN(C(=O)C=Cc3cc(Cl)c4c(c3)OCO4)C2)nn1.
What is the InChIKey of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is KLHYOIAHHDCUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-10(23)14-8-22(20-19-14)12-6-21(7-12)16(24)3-2-11-4-13(18)17-15(5-11)25-9-26-17/h2-5,8,10,12,23H,6-7,9H2,1H3.
What are the key properties of 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 376.80 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126773273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).