4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

C21H17N5O3 — CID 134143976

IUPAC4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(C#N)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H17N5O3/c1-27-17-10-15(11-18(28-2)20(17)29-3)21-24-23-19-9-8-16(25-26(19)21)14-6-4-13(12-22)5-7-14/h4-11H,1-3H3
InChIKeyNJCCZWUPMLCKII-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.36
Rot. Bonds5

About 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 134143976) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID134143976
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(C#N)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H17N5O3/c1-27-17-10-15(11-18(28-2)20(17)29-3)21-24-23-19-9-8-16(25-26(19)21)14-6-4-13(12-22)5-7-14/h4-11H,1-3H3
InChIKeyNJCCZWUPMLCKII-UHFFFAOYSA-N
XLogP3.36
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 134143976) is 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is COc1cc(-c2nnc3ccc(-c4ccc(C#N)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is NJCCZWUPMLCKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-27-17-10-15(11-18(28-2)20(17)29-3)21-24-23-19-9-8-16(25-26(19)21)14-6-4-13(12-22)5-7-14/h4-11H,1-3H3.
What are the key properties of 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 387.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 134143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).