3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile

C16H12N4 — CID 122190595

IUPAC3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
SMILESCc1cccc(-n2cc(-c3cccc(C#N)c3)nn2)c1
InChIInChI=1S/C16H12N4/c1-12-4-2-7-15(8-12)20-11-16(18-19-20)14-6-3-5-13(9-14)10-17/h2-9,11H,1H3
InChIKeyVSTSNWKCHSTTBZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.11
Rot. Bonds2

About 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile

3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile (PubChem CID 122190595) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
PubChem CID122190595
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
SMILESCc1cccc(-n2cc(-c3cccc(C#N)c3)nn2)c1
InChIInChI=1S/C16H12N4/c1-12-4-2-7-15(8-12)20-11-16(18-19-20)14-6-3-5-13(9-14)10-17/h2-9,11H,1H3
InChIKeyVSTSNWKCHSTTBZ-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 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile (CID 122190595) is 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile is Cc1cccc(-n2cc(-c3cccc(C#N)c3)nn2)c1.
What is the InChIKey of 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile?
The InChIKey is VSTSNWKCHSTTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-12-4-2-7-15(8-12)20-11-16(18-19-20)14-6-3-5-13(9-14)10-17/h2-9,11H,1H3.
What are the key properties of 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile?
3-[1-(3-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 3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 122190595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).