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

C11H14N4S2 — CID 46507776

IUPAC6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESS=c1[nH]nc2ccc(SC3CCCCC3)nn12
InChIInChI=1S/C11H14N4S2/c16-11-13-12-9-6-7-10(14-15(9)11)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,13,16)
InChIKeyLEMRRUGSQDIWNW-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.21
Rot. Bonds2

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

6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (PubChem CID 46507776) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.

Molecular Properties

Compound Name6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
PubChem CID46507776
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESS=c1[nH]nc2ccc(SC3CCCCC3)nn12
InChIInChI=1S/C11H14N4S2/c16-11-13-12-9-6-7-10(14-15(9)11)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,13,16)
InChIKeyLEMRRUGSQDIWNW-UHFFFAOYSA-N
XLogP3.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-cyclohexylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
CID 53353129
6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 95915832

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The IUPAC name of 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (CID 46507776) is 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.
What is the SMILES notation for 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The canonical SMILES for 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is S=c1[nH]nc2ccc(SC3CCCCC3)nn12.
What is the InChIKey of 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The InChIKey is LEMRRUGSQDIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c16-11-13-12-9-6-7-10(14-15(9)11)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,13,16).
What are the key properties of 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione has a molecular weight of 266.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is sourced from PubChem (CID 46507776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).