2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C22H19N5O4 — CID 43971598

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCc1nnc2ccc(-c3cccc(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)nn12
InChIInChI=1S/C22H19N5O4/c1-13(31-17-6-8-19-20(11-17)30-12-29-19)22(28)23-16-5-3-4-15(10-16)18-7-9-21-25-24-14(2)27(21)26-18/h3-11,13H,12H2,1-2H3,(H,23,28)
InChIKeyRMZBTLPGSPBSLV-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.23
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 43971598) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
PubChem CID43971598
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCc1nnc2ccc(-c3cccc(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)nn12
InChIInChI=1S/C22H19N5O4/c1-13(31-17-6-8-19-20(11-17)30-12-29-19)22(28)23-16-5-3-4-15(10-16)18-7-9-21-25-24-14(2)27(21)26-18/h3-11,13H,12H2,1-2H3,(H,23,28)
InChIKeyRMZBTLPGSPBSLV-UHFFFAOYSA-N
XLogP3.23
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 43971598) is 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is Cc1nnc2ccc(-c3cccc(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)nn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The InChIKey is RMZBTLPGSPBSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13(31-17-6-8-19-20(11-17)30-12-29-19)22(28)23-16-5-3-4-15(10-16)18-7-9-21-25-24-14(2)27(21)26-18/h3-11,13H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 417.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 43971598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).