9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one

C21H15N7O2S — CID 86292125

IUPAC9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIInChI=1S/C21H15N7O2S/c1-27-9-13(7-23-27)12-2-5-18-25-26-21(28(18)10-12)31-14-3-4-16-15(6-14)20-17(8-22-16)24-19(29)11-30-20/h2-10H,11H2,1H3,(H,24,29)
InChIKeyPLFAGPHPVGUDTI-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.16
Rot. Bonds3

About 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one

9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (PubChem CID 86292125) has the molecular formula C21H15N7O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one.

Molecular Properties

Compound Name9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
PubChem CID86292125
Molecular FormulaC21H15N7O2S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIInChI=1S/C21H15N7O2S/c1-27-9-13(7-23-27)12-2-5-18-25-26-21(28(18)10-12)31-14-3-4-16-15(6-14)20-17(8-22-16)24-19(29)11-30-20/h2-10H,11H2,1H3,(H,24,29)
InChIKeyPLFAGPHPVGUDTI-UHFFFAOYSA-N
XLogP3.16
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one 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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The IUPAC name of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (CID 86292125) is 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one.
What is the SMILES notation for 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The canonical SMILES for 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1.
What is the InChIKey of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The InChIKey is PLFAGPHPVGUDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O2S/c1-27-9-13(7-23-27)12-2-5-18-25-26-21(28(18)10-12)31-14-3-4-16-15(6-14)20-17(8-22-16)24-19(29)11-30-20/h2-10H,11H2,1H3,(H,24,29).
What are the key properties of 9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one has a molecular weight of 429.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is sourced from PubChem (CID 86292125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).