2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol

C20H17N7O2S — CID 24901044

IUPAC2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3n2)cn1
InChIInChI=1S/C20H17N7O2S/c1-26-12-13(11-22-26)16-4-5-19-23-24-20(27(19)25-16)30-14-2-3-17-15(10-14)18(6-7-21-17)29-9-8-28/h2-7,10-12,28H,8-9H2,1H3
InChIKeyFGLABMATMZNCLV-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.60
Rot. Bonds6

About 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol

2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (PubChem CID 24901044) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
PubChem CID24901044
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3n2)cn1
InChIInChI=1S/C20H17N7O2S/c1-26-12-13(11-22-26)16-4-5-19-23-24-20(27(19)25-16)30-14-2-3-17-15(10-14)18(6-7-21-17)29-9-8-28/h2-7,10-12,28H,8-9H2,1H3
InChIKeyFGLABMATMZNCLV-UHFFFAOYSA-N
XLogP2.60
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The IUPAC name of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (CID 24901044) is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol.
What is the SMILES notation for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3n2)cn1.
What is the InChIKey of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The InChIKey is FGLABMATMZNCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-26-12-13(11-22-26)16-4-5-19-23-24-20(27(19)25-16)30-14-2-3-17-15(10-14)18(6-7-21-17)29-9-8-28/h2-7,10-12,28H,8-9H2,1H3.
What are the key properties of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol has a molecular weight of 419.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is sourced from PubChem (CID 24901044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).