1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone

C18H17N3O4 — CID 45480031

IUPAC1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone
SMILESCOc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-16-6-8-17(9-7-16)25-12-14-10-21(20-19-14)11-18(23)13-2-4-15(22)5-3-13/h2-10,22H,11-12H2,1H3
InChIKeyCMLRXYAQDKJATD-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.45
Rot. Bonds7

About 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone

1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone (PubChem CID 45480031) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone
PubChem CID45480031
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone
SMILESCOc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C18H17N3O4/c1-24-16-6-8-17(9-7-16)25-12-14-10-21(20-19-14)11-18(23)13-2-4-15(22)5-3-13/h2-10,22H,11-12H2,1H3
InChIKeyCMLRXYAQDKJATD-UHFFFAOYSA-N
XLogP2.45
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone (CID 45480031) is 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone is COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone?
The InChIKey is CMLRXYAQDKJATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-16-6-8-17(9-7-16)25-12-14-10-21(20-19-14)11-18(23)13-2-4-15(22)5-3-13/h2-10,22H,11-12H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone?
1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone has a molecular weight of 339.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 45480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).