3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

C16H20N4O2 — CID 121154758

IUPAC3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CC(n2ccnn2)C1
InChIInChI=1S/C16H20N4O2/c1-2-22-15-6-4-3-5-13(15)7-8-16(21)19-11-14(12-19)20-10-9-17-18-20/h3-6,9-10,14H,2,7-8,11-12H2,1H3
InChIKeyXHKXXIVOUQVIQT-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.69
Rot. Bonds6

About 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one

3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 121154758) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID121154758
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CC(n2ccnn2)C1
InChIInChI=1S/C16H20N4O2/c1-2-22-15-6-4-3-5-13(15)7-8-16(21)19-11-14(12-19)20-10-9-17-18-20/h3-6,9-10,14H,2,7-8,11-12H2,1H3
InChIKeyXHKXXIVOUQVIQT-UHFFFAOYSA-N
XLogP1.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
2-(2-chlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154697
3-(2-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490352
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
N-(2-ethoxyphenyl)-4-(triazol-1-yl)piperidine-1-carboxamide
CID 121151383
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579
3-[[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 121022574
2-(4-methoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154692
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 121197452
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one (CID 121154758) is 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is CCOc1ccccc1CCC(=O)N1CC(n2ccnn2)C1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is XHKXXIVOUQVIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-22-15-6-4-3-5-13(15)7-8-16(21)19-11-14(12-19)20-10-9-17-18-20/h3-6,9-10,14H,2,7-8,11-12H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one?
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121154758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).