3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H21N5S — CID 133488467

IUPAC3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3cccs3)nn12
InChIInChI=1S/C17H21N5S/c1-17(2,3)16-19-18-14-8-9-15(20-22(14)16)21-10-4-6-12(21)13-7-5-11-23-13/h5,7-9,11-12H,4,6,10H2,1-3H3
InChIKeyVQGWXNROQOIKAY-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.82
Rot. Bonds2

About 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133488467) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133488467
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3cccs3)nn12
InChIInChI=1S/C17H21N5S/c1-17(2,3)16-19-18-14-8-9-15(20-22(14)16)21-10-4-6-12(21)13-7-5-11-23-13/h5,7-9,11-12H,4,6,10H2,1-3H3
InChIKeyVQGWXNROQOIKAY-UHFFFAOYSA-N
XLogP3.82
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133488467) is 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(N3CCCC3c3cccs3)nn12.
What is the InChIKey of 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VQGWXNROQOIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-17(2,3)16-19-18-14-8-9-15(20-22(14)16)21-10-4-6-12(21)13-7-5-11-23-13/h5,7-9,11-12H,4,6,10H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 327.46 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2-thiophen-2-ylpyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133488467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).