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

C21H18N6O2S — CID 86292900

IUPAC2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3c2)cn1
InChIInChI=1S/C21H18N6O2S/c1-26-12-15(11-23-26)14-2-5-20-24-25-21(27(20)13-14)30-16-3-4-18-17(10-16)19(6-7-22-18)29-9-8-28/h2-7,10-13,28H,8-9H2,1H3
InChIKeyOLXIIYOKEWZCJC-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.20
Rot. Bonds6

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

2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (PubChem CID 86292900) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
PubChem CID86292900
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3c2)cn1
InChIInChI=1S/C21H18N6O2S/c1-26-12-15(11-23-26)14-2-5-20-24-25-21(27(20)13-14)30-16-3-4-18-17(10-16)19(6-7-22-18)29-9-8-28/h2-7,10-13,28H,8-9H2,1H3
InChIKeyOLXIIYOKEWZCJC-UHFFFAOYSA-N
XLogP3.20
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The IUPAC name of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (CID 86292900) is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-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-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3c2)cn1.
What is the InChIKey of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
The InChIKey is OLXIIYOKEWZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-26-12-15(11-23-26)14-2-5-20-24-25-21(27(20)13-14)30-16-3-4-18-17(10-16)19(6-7-22-18)29-9-8-28/h2-7,10-13,28H,8-9H2,1H3.
What are the key properties of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?
2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol has a molecular weight of 418.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is sourced from PubChem (CID 86292900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).