6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione

C11H14N4O2S2 — CID 53353129

IUPAC6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESO=S(=O)(c1ccc2n[nH]c(=S)n2n1)C1CCCCC1
InChIInChI=1S/C11H14N4O2S2/c16-19(17,8-4-2-1-3-5-8)10-7-6-9-12-13-11(18)15(9)14-10/h6-8H,1-5H2,(H,13,18)
InChIKeyOBKZIAYTUDSTCA-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.89
Rot. Bonds2

About 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione

6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (PubChem CID 53353129) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.

Molecular Properties

Compound Name6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
PubChem CID53353129
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESO=S(=O)(c1ccc2n[nH]c(=S)n2n1)C1CCCCC1
InChIInChI=1S/C11H14N4O2S2/c16-19(17,8-4-2-1-3-5-8)10-7-6-9-12-13-11(18)15(9)14-10/h6-8H,1-5H2,(H,13,18)
InChIKeyOBKZIAYTUDSTCA-UHFFFAOYSA-N
XLogP1.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The IUPAC name of 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (CID 53353129) is 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.
What is the SMILES notation for 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The canonical SMILES for 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is O=S(=O)(c1ccc2n[nH]c(=S)n2n1)C1CCCCC1.
What is the InChIKey of 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The InChIKey is OBKZIAYTUDSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c16-19(17,8-4-2-1-3-5-8)10-7-6-9-12-13-11(18)15(9)14-10/h6-8H,1-5H2,(H,13,18).
What are the key properties of 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione has a molecular weight of 298.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is sourced from PubChem (CID 53353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).