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

C19H17N3O4 — CID 45480032

IUPAC2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C19H17N3O4/c1-13(23)14-4-8-18(9-5-14)26-12-16-10-22(21-20-16)11-19(25)15-2-6-17(24)7-3-15/h2-10,24H,11-12H2,1H3
InChIKeyNZIDJLAAUOJMOS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.65
Rot. Bonds7

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

2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480032) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480032
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C19H17N3O4/c1-13(23)14-4-8-18(9-5-14)26-12-16-10-22(21-20-16)11-19(25)15-2-6-17(24)7-3-15/h2-10,24H,11-12H2,1H3
InChIKeyNZIDJLAAUOJMOS-UHFFFAOYSA-N
XLogP2.65
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480032) is 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is NZIDJLAAUOJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(23)14-4-8-18(9-5-14)26-12-16-10-22(21-20-16)11-19(25)15-2-6-17(24)7-3-15/h2-10,24H,11-12H2,1H3.
What are the key properties of 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 351.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).