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

C19H21N7O5 — CID 156518604

IUPAC3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOCCCOc1cnc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)cn1
InChIInChI=1S/C19H21N7O5/c1-12-7-14(25-31-12)18-23-22-16-8-15(28-3)19(24-26(16)18)30-11-13-9-21-17(10-20-13)29-6-4-5-27-2/h7-10H,4-6,11H2,1-3H3
InChIKeyZNQXDGADDCEUTI-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.88
Rot. Bonds10

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

3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 156518604) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID156518604
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole
SMILESCOCCCOc1cnc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)cn1
InChIInChI=1S/C19H21N7O5/c1-12-7-14(25-31-12)18-23-22-16-8-15(28-3)19(24-26(16)18)30-11-13-9-21-17(10-20-13)29-6-4-5-27-2/h7-10H,4-6,11H2,1-3H3
InChIKeyZNQXDGADDCEUTI-UHFFFAOYSA-N
XLogP1.88
TPSA131.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole (CID 156518604) is 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is COCCCOc1cnc(COc2nn3c(-c4cc(C)on4)nnc3cc2OC)cn1.
What is the InChIKey of 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is ZNQXDGADDCEUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-12-7-14(25-31-12)18-23-22-16-8-15(28-3)19(24-26(16)18)30-11-13-9-21-17(10-20-13)29-6-4-5-27-2/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole?
3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 427.42 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-6-[[5-(3-methoxypropoxy)pyrazin-2-yl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 156518604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).