4-[(4-hexyltriazol-1-yl)methyl]benzonitrile

C16H20N4 — CID 54771788

IUPAC4-[(4-hexyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C16H20N4/c1-2-3-4-5-6-16-13-20(19-18-16)12-15-9-7-14(11-17)8-10-15/h7-10,13H,2-6,12H2,1H3
InChIKeyZGXYFECDCPLSPM-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.32
Rot. Bonds7

About 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile

4-[(4-hexyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54771788) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-hexyltriazol-1-yl)methyl]benzonitrile
PubChem CID54771788
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[(4-hexyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C16H20N4/c1-2-3-4-5-6-16-13-20(19-18-16)12-15-9-7-14(11-17)8-10-15/h7-10,13H,2-6,12H2,1H3
InChIKeyZGXYFECDCPLSPM-UHFFFAOYSA-N
XLogP3.32
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile (CID 54771788) is 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile is CCCCCCc1cn(Cc2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is ZGXYFECDCPLSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-3-4-5-6-16-13-20(19-18-16)12-15-9-7-14(11-17)8-10-15/h7-10,13H,2-6,12H2,1H3.
What are the key properties of 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile?
4-[(4-hexyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54771788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).