4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile

C30H19N7 — CID 162648316

IUPAC4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C30H19N7/c31-19-21-7-9-23(10-8-21)30-20-37(36-35-30)25-13-11-22(12-14-25)24-17-28(26-5-1-3-15-32-26)34-29(18-24)27-6-2-4-16-33-27/h1-18,20H
InChIKeyIVZAFLVZOVJFTD-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.99
Rot. Bonds5

About 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile

4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile (PubChem CID 162648316) has the molecular formula C30H19N7 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile
PubChem CID162648316
Molecular FormulaC30H19N7
Molecular Weight477.53 g/mol
Exact Mass477.17
IUPAC Name4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C30H19N7/c31-19-21-7-9-23(10-8-21)30-20-37(36-35-30)25-13-11-22(12-14-25)24-17-28(26-5-1-3-15-32-26)34-29(18-24)27-6-2-4-16-33-27/h1-18,20H
InChIKeyIVZAFLVZOVJFTD-UHFFFAOYSA-N
XLogP5.99
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile (CID 162648316) is 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile is N#Cc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1.
What is the InChIKey of 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile?
The InChIKey is IVZAFLVZOVJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N7/c31-19-21-7-9-23(10-8-21)30-20-37(36-35-30)25-13-11-22(12-14-25)24-17-28(26-5-1-3-15-32-26)34-29(18-24)27-6-2-4-16-33-27/h1-18,20H.
What are the key properties of 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile?
4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile has a molecular weight of 477.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 162648316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).