4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile

C20H17N5 — CID 54770886

IUPAC4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile
SMILESCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H17N5/c1-2-3-19-14-25(24-23-19)20(17-8-4-15(12-21)5-9-17)18-10-6-16(13-22)7-11-18/h4-11,14,20H,2-3H2,1H3
InChIKeyOPJSKZRTMIEYEO-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.61
Rot. Bonds5

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

4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54770886) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile
PubChem CID54770886
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile
SMILESCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H17N5/c1-2-3-19-14-25(24-23-19)20(17-8-4-15(12-21)5-9-17)18-10-6-16(13-22)7-11-18/h4-11,14,20H,2-3H2,1H3
InChIKeyOPJSKZRTMIEYEO-UHFFFAOYSA-N
XLogP3.61
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile (CID 54770886) is 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile is CCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is OPJSKZRTMIEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-2-3-19-14-25(24-23-19)20(17-8-4-15(12-21)5-9-17)18-10-6-16(13-22)7-11-18/h4-11,14,20H,2-3H2,1H3.
What are the key properties of 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(4-propyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54770886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).