3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide

C17H26N6O2S — CID 133488629

IUPAC3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nnc2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nn12
InChIInChI=1S/C17H26N6O2S/c1-17(2,3)16-19-18-14-4-5-15(20-23(14)16)22-9-7-21(8-10-22)13-6-11-26(24,25)12-13/h4-5,13H,6-12H2,1-3H3
InChIKeyQGOYAXJXLFNQCS-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.73
Rot. Bonds2

About 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 133488629) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID133488629
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nnc2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nn12
InChIInChI=1S/C17H26N6O2S/c1-17(2,3)16-19-18-14-4-5-15(20-23(14)16)22-9-7-21(8-10-22)13-6-11-26(24,25)12-13/h4-5,13H,6-12H2,1-3H3
InChIKeyQGOYAXJXLFNQCS-UHFFFAOYSA-N
XLogP0.73
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 133488629) is 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide is CC(C)(C)c1nnc2ccc(N3CCN(C4CCS(=O)(=O)C4)CC3)nn12.
What is the InChIKey of 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is QGOYAXJXLFNQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-17(2,3)16-19-18-14-4-5-15(20-23(14)16)22-9-7-21(8-10-22)13-6-11-26(24,25)12-13/h4-5,13H,6-12H2,1-3H3.
What are the key properties of 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 378.50 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 133488629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).