3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H18N6O2 — CID 134810995

IUPAC3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccnc(-c2nnc3ccc(NC4CCOCC4)nn23)c1
InChIInChI=1S/C16H18N6O2/c1-23-12-4-7-17-13(10-12)16-20-19-15-3-2-14(21-22(15)16)18-11-5-8-24-9-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,21)
InChIKeyMRRPMVJYRYYTKY-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.79
Rot. Bonds4

About 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 134810995) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID134810995
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccnc(-c2nnc3ccc(NC4CCOCC4)nn23)c1
InChIInChI=1S/C16H18N6O2/c1-23-12-4-7-17-13(10-12)16-20-19-15-3-2-14(21-22(15)16)18-11-5-8-24-9-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,21)
InChIKeyMRRPMVJYRYYTKY-UHFFFAOYSA-N
XLogP1.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 134810995) is 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccnc(-c2nnc3ccc(NC4CCOCC4)nn23)c1.
What is the InChIKey of 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MRRPMVJYRYYTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-23-12-4-7-17-13(10-12)16-20-19-15-3-2-14(21-22(15)16)18-11-5-8-24-9-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,21).
What are the key properties of 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 326.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-pyridinyl)-N-(oxan-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 134810995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).