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

C16H12N4 — CID 11276968

IUPAC4-[(4-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C16H12N4/c17-10-13-6-8-14(9-7-13)11-20-12-16(18-19-20)15-4-2-1-3-5-15/h1-9,12H,11H2
InChIKeyQPJFMKBPXPPYFU-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

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

4-[(4-phenyltriazol-1-yl)methyl]benzonitrile (PubChem CID 11276968) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-phenyltriazol-1-yl)methyl]benzonitrile
PubChem CID11276968
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name4-[(4-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C16H12N4/c17-10-13-6-8-14(9-7-13)11-20-12-16(18-19-20)15-4-2-1-3-5-15/h1-9,12H,11H2
InChIKeyQPJFMKBPXPPYFU-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile (CID 11276968) is 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is QPJFMKBPXPPYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-13-6-8-14(9-7-13)11-20-12-16(18-19-20)15-4-2-1-3-5-15/h1-9,12H,11H2.
What are the key properties of 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile?
4-[(4-phenyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 11276968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).