2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

C19H19N3O3 — CID 45480017

IUPAC2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C19H19N3O3/c1-13-4-3-5-14(2)19(13)25-12-16-10-22(21-20-16)11-18(24)15-6-8-17(23)9-7-15/h3-10,23H,11-12H2,1-2H3
InChIKeyHUXDNJPPOSGYRO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480017) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480017
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C19H19N3O3/c1-13-4-3-5-14(2)19(13)25-12-16-10-22(21-20-16)11-18(24)15-6-8-17(23)9-7-15/h3-10,23H,11-12H2,1-2H3
InChIKeyHUXDNJPPOSGYRO-UHFFFAOYSA-N
XLogP3.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480017) is 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is Cc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1.
What is the InChIKey of 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is HUXDNJPPOSGYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-4-3-5-14(2)19(13)25-12-16-10-22(21-20-16)11-18(24)15-6-8-17(23)9-7-15/h3-10,23H,11-12H2,1-2H3.
What are the key properties of 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 337.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dimethylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).