4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

C24H15N5O — CID 50905758

IUPAC4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C24H15N5O/c25-16-17-6-8-19(9-7-17)24-27-26-23-15-14-22(28-29(23)24)18-10-12-21(13-11-18)30-20-4-2-1-3-5-20/h1-15H
InChIKeyMVRYOFUDXCXCDI-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.12
Rot. Bonds4

About 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (PubChem CID 50905758) has the molecular formula C24H15N5O and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
PubChem CID50905758
Molecular FormulaC24H15N5O
Molecular Weight389.42 g/mol
Exact Mass389.13
IUPAC Name4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C24H15N5O/c25-16-17-6-8-19(9-7-17)24-27-26-23-15-14-22(28-29(23)24)18-10-12-21(13-11-18)30-20-4-2-1-3-5-20/h1-15H
InChIKeyMVRYOFUDXCXCDI-UHFFFAOYSA-N
XLogP5.12
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (CID 50905758) is 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)nn23)cc1.
What is the InChIKey of 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The InChIKey is MVRYOFUDXCXCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O/c25-16-17-6-8-19(9-7-17)24-27-26-23-15-14-22(28-29(23)24)18-10-12-21(13-11-18)30-20-4-2-1-3-5-20/h1-15H.
What are the key properties of 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile has a molecular weight of 389.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 50905758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).