4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol

C17H25N5O3 — CID 126911781

IUPAC4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol
SMILESCOc1ccc2nnc(C3CCN(CC4(O)CCOCC4)CC3)n2n1
InChIInChI=1S/C17H25N5O3/c1-24-15-3-2-14-18-19-16(22(14)20-15)13-4-8-21(9-5-13)12-17(23)6-10-25-11-7-17/h2-3,13,23H,4-12H2,1H3
InChIKeyTXIIWCAVSANIFB-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.85
Rot. Bonds4

About 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol

4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol (PubChem CID 126911781) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol
PubChem CID126911781
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol
SMILESCOc1ccc2nnc(C3CCN(CC4(O)CCOCC4)CC3)n2n1
InChIInChI=1S/C17H25N5O3/c1-24-15-3-2-14-18-19-16(22(14)20-15)13-4-8-21(9-5-13)12-17(23)6-10-25-11-7-17/h2-3,13,23H,4-12H2,1H3
InChIKeyTXIIWCAVSANIFB-UHFFFAOYSA-N
XLogP0.85
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol (CID 126911781) is 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol is COc1ccc2nnc(C3CCN(CC4(O)CCOCC4)CC3)n2n1.
What is the InChIKey of 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol?
The InChIKey is TXIIWCAVSANIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-24-15-3-2-14-18-19-16(22(14)20-15)13-4-8-21(9-5-13)12-17(23)6-10-25-11-7-17/h2-3,13,23H,4-12H2,1H3.
What are the key properties of 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol?
4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol has a molecular weight of 347.42 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 126911781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).