4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile

C18H13N5O — CID 54771794

IUPAC4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C18H13N5O/c19-9-14-1-3-16(4-2-14)11-23-12-17(21-22-23)13-24-18-7-5-15(10-20)6-8-18/h1-8,12H,11,13H2
InChIKeyJLVBHJJETZTFDH-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.65
Rot. Bonds5

About 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile

4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 54771794) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID54771794
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C18H13N5O/c19-9-14-1-3-16(4-2-14)11-23-12-17(21-22-23)13-24-18-7-5-15(10-20)6-8-18/h1-8,12H,11,13H2
InChIKeyJLVBHJJETZTFDH-UHFFFAOYSA-N
XLogP2.65
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile (CID 54771794) is 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is JLVBHJJETZTFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O/c19-9-14-1-3-16(4-2-14)11-23-12-17(21-22-23)13-24-18-7-5-15(10-20)6-8-18/h1-8,12H,11,13H2.
What are the key properties of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 315.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54771794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).