4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile

C17H14N4O — CID 54576532

IUPAC4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14N4O/c18-10-14-6-8-17(9-7-14)22-13-16-12-21(20-19-16)11-15-4-2-1-3-5-15/h1-9,12H,11,13H2
InChIKeyVSDZKTHBAYAIGU-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.78
Rot. Bonds5

About 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile

4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile (PubChem CID 54576532) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile
PubChem CID54576532
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14N4O/c18-10-14-6-8-17(9-7-14)22-13-16-12-21(20-19-16)11-15-4-2-1-3-5-15/h1-9,12H,11,13H2
InChIKeyVSDZKTHBAYAIGU-UHFFFAOYSA-N
XLogP2.78
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile (CID 54576532) is 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile?
The InChIKey is VSDZKTHBAYAIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-14-6-8-17(9-7-14)22-13-16-12-21(20-19-16)11-15-4-2-1-3-5-15/h1-9,12H,11,13H2.
What are the key properties of 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile?
4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltriazol-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 54576532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).