6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H21N5O — CID 75379518

IUPAC6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)C1CCN(c2ccc3n[nH]c(=O)n3n2)C1
InChIInChI=1S/C14H21N5O/c1-3-10(4-2)11-7-8-18(9-11)13-6-5-12-15-16-14(20)19(12)17-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,16,20)
InChIKeySMWVDMXUQVRNNA-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.68
Rot. Bonds4

About 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 75379518) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID75379518
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)C1CCN(c2ccc3n[nH]c(=O)n3n2)C1
InChIInChI=1S/C14H21N5O/c1-3-10(4-2)11-7-8-18(9-11)13-6-5-12-15-16-14(20)19(12)17-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,16,20)
InChIKeySMWVDMXUQVRNNA-UHFFFAOYSA-N
XLogP1.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 75379518) is 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCC(CC)C1CCN(c2ccc3n[nH]c(=O)n3n2)C1.
What is the InChIKey of 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SMWVDMXUQVRNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-3-10(4-2)11-7-8-18(9-11)13-6-5-12-15-16-14(20)19(12)17-13/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,16,20).
What are the key properties of 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 275.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pentan-3-ylpyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 75379518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).