3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

C18H18N6O4 — CID 156518600

IUPAC3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCCOc1cccc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)n1
InChIInChI=1S/C18H18N6O4/c1-4-26-16-7-5-6-12(19-16)10-27-18-14(25-3)9-15-20-21-17(24(15)22-18)13-8-11(2)28-23-13/h5-9H,4,10H2,1-3H3
InChIKeyAXZLWLLBFACPDH-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.47
Rot. Bonds7

About 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole

3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 156518600) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID156518600
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCCOc1cccc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)n1
InChIInChI=1S/C18H18N6O4/c1-4-26-16-7-5-6-12(19-16)10-27-18-14(25-3)9-15-20-21-17(24(15)22-18)13-8-11(2)28-23-13/h5-9H,4,10H2,1-3H3
InChIKeyAXZLWLLBFACPDH-UHFFFAOYSA-N
XLogP2.47
TPSA109.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (CID 156518600) is 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is CCOc1cccc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)n1.
What is the InChIKey of 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is AXZLWLLBFACPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-4-26-16-7-5-6-12(19-16)10-27-18-14(25-3)9-15-20-21-17(24(15)22-18)13-8-11(2)28-23-13/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 382.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-ethoxy-2-pyridinyl)methoxy]-7-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 156518600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).