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

C23H16N6 — CID 24872065

IUPAC4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIInChI=1S/C23H16N6/c1-15(18-8-9-20-19(13-18)3-2-12-25-20)23-27-26-22-11-10-21(28-29(22)23)17-6-4-16(14-24)5-7-17/h2-13,15H,1H3/t15-/m0/s1
InChIKeyRPZJELRWJSCLHY-HNNXBMFYSA-N
MW376.42 g/mol
LogP4.36
Rot. Bonds3

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

4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 24872065) has the molecular formula C23H16N6 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID24872065
Molecular FormulaC23H16N6
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIInChI=1S/C23H16N6/c1-15(18-8-9-20-19(13-18)3-2-12-25-20)23-27-26-22-11-10-21(28-29(22)23)17-6-4-16(14-24)5-7-17/h2-13,15H,1H3/t15-/m0/s1
InChIKeyRPZJELRWJSCLHY-HNNXBMFYSA-N
XLogP4.36
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 24872065) is 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12.
What is the InChIKey of 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is RPZJELRWJSCLHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H16N6/c1-15(18-8-9-20-19(13-18)3-2-12-25-20)23-27-26-22-11-10-21(28-29(22)23)17-6-4-16(14-24)5-7-17/h2-13,15H,1H3/t15-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 24872065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).