4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile

C16H12N4 — CID 134864603

IUPAC4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
SMILESCc1ccc(-n2cc(-c3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C16H12N4/c1-12-2-8-15(9-3-12)20-11-16(18-19-20)14-6-4-13(10-17)5-7-14/h2-9,11H,1H3
InChIKeyUYLREFXUDSCARG-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.11
Rot. Bonds2

About 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile

4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile (PubChem CID 134864603) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
PubChem CID134864603
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
SMILESCc1ccc(-n2cc(-c3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C16H12N4/c1-12-2-8-15(9-3-12)20-11-16(18-19-20)14-6-4-13(10-17)5-7-14/h2-9,11H,1H3
InChIKeyUYLREFXUDSCARG-UHFFFAOYSA-N
XLogP3.11
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile (CID 134864603) is 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile is Cc1ccc(-n2cc(-c3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile?
The InChIKey is UYLREFXUDSCARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-12-2-8-15(9-3-12)20-11-16(18-19-20)14-6-4-13(10-17)5-7-14/h2-9,11H,1H3.
What are the key properties of 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile?
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 134864603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).