2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile

C18H14N4O3 — CID 45480016

IUPAC2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C18H14N4O3/c19-9-14-3-1-2-4-18(14)25-12-15-10-22(21-20-15)11-17(24)13-5-7-16(23)8-6-13/h1-8,10,23H,11-12H2
InChIKeyXKYYQMYEDQTWBB-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.32
Rot. Bonds6

About 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile

2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile (PubChem CID 45480016) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile
PubChem CID45480016
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C18H14N4O3/c19-9-14-3-1-2-4-18(14)25-12-15-10-22(21-20-15)11-17(24)13-5-7-16(23)8-6-13/h1-8,10,23H,11-12H2
InChIKeyXKYYQMYEDQTWBB-UHFFFAOYSA-N
XLogP2.32
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile (CID 45480016) is 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile is N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1.
What is the InChIKey of 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile?
The InChIKey is XKYYQMYEDQTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-9-14-3-1-2-4-18(14)25-12-15-10-22(21-20-15)11-17(24)13-5-7-16(23)8-6-13/h1-8,10,23H,11-12H2.
What are the key properties of 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile?
2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile has a molecular weight of 334.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 45480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).