1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone

C16H19FN4O3 — CID 166339209

IUPAC1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
SMILESCCOc1ccc(-c2cn(C3CN(C(=O)COC)C3)nn2)cc1F
InChIInChI=1S/C16H19FN4O3/c1-3-24-15-5-4-11(6-13(15)17)14-9-21(19-18-14)12-7-20(8-12)16(22)10-23-2/h4-6,9,12H,3,7-8,10H2,1-2H3
InChIKeyPXAUUPDJKWWDDR-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.51
Rot. Bonds6

About 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone

1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone (PubChem CID 166339209) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
PubChem CID166339209
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
SMILESCCOc1ccc(-c2cn(C3CN(C(=O)COC)C3)nn2)cc1F
InChIInChI=1S/C16H19FN4O3/c1-3-24-15-5-4-11(6-13(15)17)14-9-21(19-18-14)12-7-20(8-12)16(22)10-23-2/h4-6,9,12H,3,7-8,10H2,1-2H3
InChIKeyPXAUUPDJKWWDDR-UHFFFAOYSA-N
XLogP1.51
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone (CID 166339209) is 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone is CCOc1ccc(-c2cn(C3CN(C(=O)COC)C3)nn2)cc1F.
What is the InChIKey of 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone?
The InChIKey is PXAUUPDJKWWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-24-15-5-4-11(6-13(15)17)14-9-21(19-18-14)12-7-20(8-12)16(22)10-23-2/h4-6,9,12H,3,7-8,10H2,1-2H3.
What are the key properties of 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone?
1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone has a molecular weight of 334.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 166339209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).