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

C18H16N4O — CID 54772016

IUPAC4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C18H16N4O/c1-14-2-8-18(9-3-14)23-13-17-12-22(21-20-17)11-16-6-4-15(10-19)5-7-16/h2-9,12H,11,13H2,1H3
InChIKeyBSQFTXBVTYGKNE-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.09
Rot. Bonds5

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

4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 54772016) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID54772016
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C18H16N4O/c1-14-2-8-18(9-3-14)23-13-17-12-22(21-20-17)11-16-6-4-15(10-19)5-7-16/h2-9,12H,11,13H2,1H3
InChIKeyBSQFTXBVTYGKNE-UHFFFAOYSA-N
XLogP3.09
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(4-methylphenoxy)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-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile (CID 54772016) is 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile is Cc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is BSQFTXBVTYGKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-14-2-8-18(9-3-14)23-13-17-12-22(21-20-17)11-16-6-4-15(10-19)5-7-16/h2-9,12H,11,13H2,1H3.
What are the key properties of 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).