2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol

C24H19N7O — CID 177380756

IUPAC2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol
SMILESOCCn1ncc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIInChI=1S/C24H19N7O/c32-11-10-30-22-7-4-18(14-19(22)15-26-30)21-6-8-23-27-28-24(31(23)29-21)13-16-3-5-20-17(12-16)2-1-9-25-20/h1-9,12,14-15,32H,10-11,13H2
InChIKeyWNHIHSWTFPUNSA-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.27
Rot. Bonds5

About 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol

2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol (PubChem CID 177380756) has the molecular formula C24H19N7O and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol
PubChem CID177380756
Molecular FormulaC24H19N7O
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol
SMILESOCCn1ncc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIInChI=1S/C24H19N7O/c32-11-10-30-22-7-4-18(14-19(22)15-26-30)21-6-8-23-27-28-24(31(23)29-21)13-16-3-5-20-17(12-16)2-1-9-25-20/h1-9,12,14-15,32H,10-11,13H2
InChIKeyWNHIHSWTFPUNSA-UHFFFAOYSA-N
XLogP3.27
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol?
The IUPAC name of 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol (CID 177380756) is 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol is OCCn1ncc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21.
What is the InChIKey of 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol?
The InChIKey is WNHIHSWTFPUNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O/c32-11-10-30-22-7-4-18(14-19(22)15-26-30)21-6-8-23-27-28-24(31(23)29-21)13-16-3-5-20-17(12-16)2-1-9-25-20/h1-9,12,14-15,32H,10-11,13H2.
What are the key properties of 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol?
2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol has a molecular weight of 421.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol is sourced from PubChem (CID 177380756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).