6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

C22H21N9 — CID 57406220

IUPAC6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1
InChIInChI=1S/C22H21N9/c1-2-16-10-15(3-4-19(16)24-7-1)11-21-27-28-22-25-13-20(29-31(21)22)17-12-26-30(14-17)18-5-8-23-9-6-18/h1-4,7,10,12-14,18,23H,5-6,8-9,11H2
InChIKeyZLZSEIHHACDRON-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.45
Rot. Bonds4

About 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57406220) has the molecular formula C22H21N9 and a molecular weight of 411.47 g/mol. Its IUPAC name is 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57406220
Molecular FormulaC22H21N9
Molecular Weight411.47 g/mol
Exact Mass411.19
IUPAC Name6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1
InChIInChI=1S/C22H21N9/c1-2-16-10-15(3-4-19(16)24-7-1)11-21-27-28-22-25-13-20(29-31(21)22)17-12-26-30(14-17)18-5-8-23-9-6-18/h1-4,7,10,12-14,18,23H,5-6,8-9,11H2
InChIKeyZLZSEIHHACDRON-UHFFFAOYSA-N
XLogP2.45
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57406220) is 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is c1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1.
What is the InChIKey of 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is ZLZSEIHHACDRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9/c1-2-16-10-15(3-4-19(16)24-7-1)11-21-27-28-22-25-13-20(29-31(21)22)17-12-26-30(14-17)18-5-8-23-9-6-18/h1-4,7,10,12-14,18,23H,5-6,8-9,11H2.
What are the key properties of 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 411.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 57406220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).