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

C20H19N3O4 — CID 46902232

IUPAC2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-13-9-16(14(2)24)5-8-20(13)27-12-17-10-23(22-21-17)11-19(26)15-3-6-18(25)7-4-15/h3-10,25H,11-12H2,1-2H3
InChIKeyGPCXJYKQVOMZFA-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.96
Rot. Bonds7

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

2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 46902232) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID46902232
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-13-9-16(14(2)24)5-8-20(13)27-12-17-10-23(22-21-17)11-19(26)15-3-6-18(25)7-4-15/h3-10,25H,11-12H2,1-2H3
InChIKeyGPCXJYKQVOMZFA-UHFFFAOYSA-N
XLogP2.96
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 46902232) is 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1.
What is the InChIKey of 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is GPCXJYKQVOMZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-9-16(14(2)24)5-8-20(13)27-12-17-10-23(22-21-17)11-19(26)15-3-6-18(25)7-4-15/h3-10,25H,11-12H2,1-2H3.
What are the key properties of 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 365.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetyl-2-methylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 46902232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).