9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

C21H16N6O2S — CID 86292507

IUPAC9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1
InChIInChI=1S/C21H16N6O2S/c1-26-11-14(9-23-26)13-2-5-19-24-25-21(27(19)12-13)30-15-3-4-17-16(8-15)20-18(10-22-17)28-6-7-29-20/h2-5,8-12H,6-7H2,1H3
InChIKeyNXSUMXWTSGJNCH-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.60
Rot. Bonds3

About 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline

9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 86292507) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

Compound Name9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
PubChem CID86292507
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1
InChIInChI=1S/C21H16N6O2S/c1-26-11-14(9-23-26)13-2-5-19-24-25-21(27(19)12-13)30-15-3-4-17-16(8-15)20-18(10-22-17)28-6-7-29-20/h2-5,8-12H,6-7H2,1H3
InChIKeyNXSUMXWTSGJNCH-UHFFFAOYSA-N
XLogP3.60
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The IUPAC name of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline (CID 86292507) is 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline.
What is the SMILES notation for 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The canonical SMILES for 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCO6)n3c2)cn1.
What is the InChIKey of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
The InChIKey is NXSUMXWTSGJNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-26-11-14(9-23-26)13-2-5-19-24-25-21(27(19)12-13)30-15-3-4-17-16(8-15)20-18(10-22-17)28-6-7-29-20/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline?
9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 416.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 86292507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).