1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one

C16H19FN4O2 — CID 87052283

IUPAC1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1
InChIInChI=1S/C16H19FN4O2/c1-11(2)16(22)20-8-14(9-20)21-7-13(18-19-21)10-23-15-5-3-12(17)4-6-15/h3-7,11,14H,8-10H2,1-2H3
InChIKeyKLLHZXZUBBMEGK-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.04
Rot. Bonds5

About 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one

1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one (PubChem CID 87052283) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
PubChem CID87052283
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1
InChIInChI=1S/C16H19FN4O2/c1-11(2)16(22)20-8-14(9-20)21-7-13(18-19-21)10-23-15-5-3-12(17)4-6-15/h3-7,11,14H,8-10H2,1-2H3
InChIKeyKLLHZXZUBBMEGK-UHFFFAOYSA-N
XLogP2.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one (CID 87052283) is 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(n2cc(COc3ccc(F)cc3)nn2)C1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is KLLHZXZUBBMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-11(2)16(22)20-8-14(9-20)21-7-13(18-19-21)10-23-15-5-3-12(17)4-6-15/h3-7,11,14H,8-10H2,1-2H3.
What are the key properties of 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 318.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 87052283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).