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

C25H16N6O — CID 54576531

IUPAC4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C25H16N6O/c26-13-18-1-7-21(8-2-18)25(22-9-3-19(14-27)4-10-22)31-16-23(29-30-31)17-32-24-11-5-20(15-28)6-12-24/h1-12,16,25H,17H2
InChIKeyUQMNIJSPGQKMFC-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.11
Rot. Bonds6

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

4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile (PubChem CID 54576531) has the molecular formula C25H16N6O and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile
PubChem CID54576531
Molecular FormulaC25H16N6O
Molecular Weight416.44 g/mol
Exact Mass416.14
IUPAC Name4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C25H16N6O/c26-13-18-1-7-21(8-2-18)25(22-9-3-19(14-27)4-10-22)31-16-23(29-30-31)17-32-24-11-5-20(15-28)6-12-24/h1-12,16,25H,17H2
InChIKeyUQMNIJSPGQKMFC-UHFFFAOYSA-N
XLogP4.11
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile (CID 54576531) is 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile is N#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
The InChIKey is UQMNIJSPGQKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O/c26-13-18-1-7-21(8-2-18)25(22-9-3-19(14-27)4-10-22)31-16-23(29-30-31)17-32-24-11-5-20(15-28)6-12-24/h1-12,16,25H,17H2.
What are the key properties of 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile?
4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyanophenoxy)methyl]triazol-1-yl]-(4-cyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 54576531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).