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

C16H9N5 — CID 44626496

IUPAC3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(-c3cccc(C#N)c3)nn2)c1
InChIInChI=1S/C16H9N5/c17-9-12-3-1-5-14(7-12)16-11-21(20-19-16)15-6-2-4-13(8-15)10-18/h1-8,11H
InChIKeyNGYBMZSHQLKMLG-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.68
Rot. Bonds2

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

3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile (PubChem CID 44626496) has the molecular formula C16H9N5 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
PubChem CID44626496
Molecular FormulaC16H9N5
Molecular Weight271.28 g/mol
Exact Mass271.09
IUPAC Name3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(-c3cccc(C#N)c3)nn2)c1
InChIInChI=1S/C16H9N5/c17-9-12-3-1-5-14(7-12)16-11-21(20-19-16)15-6-2-4-13(8-15)10-18/h1-8,11H
InChIKeyNGYBMZSHQLKMLG-UHFFFAOYSA-N
XLogP2.68
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile (CID 44626496) is 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile is N#Cc1cccc(-c2cn(-c3cccc(C#N)c3)nn2)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile?
The InChIKey is NGYBMZSHQLKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5/c17-9-12-3-1-5-14(7-12)16-11-21(20-19-16)15-6-2-4-13(8-15)10-18/h1-8,11H.
What are the key properties of 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile?
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 44626496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).