4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile

C17H14N4 — CID 102111737

IUPAC4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nncc2CCc2ccccc2)cc1
InChIInChI=1S/C17H14N4/c18-12-15-7-9-16(10-8-15)21-17(13-19-20-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,13H,6,11H2
InChIKeyQFRZOGFUMBJPTH-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.92
Rot. Bonds4

About 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile

4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile (PubChem CID 102111737) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile
PubChem CID102111737
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nncc2CCc2ccccc2)cc1
InChIInChI=1S/C17H14N4/c18-12-15-7-9-16(10-8-15)21-17(13-19-20-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,13H,6,11H2
InChIKeyQFRZOGFUMBJPTH-UHFFFAOYSA-N
XLogP2.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile (CID 102111737) is 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile is N#Cc1ccc(-n2nncc2CCc2ccccc2)cc1.
What is the InChIKey of 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile?
The InChIKey is QFRZOGFUMBJPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c18-12-15-7-9-16(10-8-15)21-17(13-19-20-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,13H,6,11H2.
What are the key properties of 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile?
4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile has a molecular weight of 274.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 102111737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).