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

C23H16N6 — CID 59320301

IUPAC3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIInChI=1S/C23H16N6/c1-15(17-7-8-20-19(13-17)6-3-11-25-20)23-27-26-22-10-9-21(28-29(22)23)18-5-2-4-16(12-18)14-24/h2-13,15H,1H3/t15-/m0/s1
InChIKeyQRWHTFXNHZLJAL-HNNXBMFYSA-N
MW376.42 g/mol
LogP4.36
Rot. Bonds3

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

3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 59320301) has the molecular formula C23H16N6 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID59320301
Molecular FormulaC23H16N6
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIInChI=1S/C23H16N6/c1-15(17-7-8-20-19(13-17)6-3-11-25-20)23-27-26-22-10-9-21(28-29(22)23)18-5-2-4-16(12-18)14-24/h2-13,15H,1H3/t15-/m0/s1
InChIKeyQRWHTFXNHZLJAL-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 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 59320301) is 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12.
What is the InChIKey of 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is QRWHTFXNHZLJAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H16N6/c1-15(17-7-8-20-19(13-17)6-3-11-25-20)23-27-26-22-10-9-21(28-29(22)23)18-5-2-4-16(12-18)14-24/h2-13,15H,1H3/t15-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
3-[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 3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 59320301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).