3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

C14H14Cl2N4O — CID 121154754

IUPAC3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CC(n2ccnn2)C1
InChIInChI=1S/C14H14Cl2N4O/c15-11-3-1-10(13(16)7-11)2-4-14(21)19-8-12(9-19)20-6-5-17-18-20/h1,3,5-7,12H,2,4,8-9H2
InChIKeyMPLSCJQLTNBASH-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.60
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 121154754) has the molecular formula C14H14Cl2N4O and a molecular weight of 325.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID121154754
Molecular FormulaC14H14Cl2N4O
Molecular Weight325.20 g/mol
Exact Mass324.05
IUPAC Name3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CC(n2ccnn2)C1
InChIInChI=1S/C14H14Cl2N4O/c15-11-3-1-10(13(16)7-11)2-4-14(21)19-8-12(9-19)20-6-5-17-18-20/h1,3,5-7,12H,2,4,8-9H2
InChIKeyMPLSCJQLTNBASH-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
2-(2-chlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154697
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154758
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 97076736
(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950483
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-(2,4-dichlorophenyl)-2-morpholin-4-yl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 136521617
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
2-pyridin-4-ylsulfanyl-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154788
(5-chlorothiophen-2-yl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625205

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (CID 121154754) is 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)N1CC(n2ccnn2)C1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is MPLSCJQLTNBASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O/c15-11-3-1-10(13(16)7-11)2-4-14(21)19-8-12(9-19)20-6-5-17-18-20/h1,3,5-7,12H,2,4,8-9H2.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 325.20 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).