8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione

C6H6N4S — CID 5098240

IUPAC8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione
SMILESCc1cc(=S)[nH]n2cnnc12
InChIInChI=1S/C6H6N4S/c1-4-2-5(11)9-10-3-7-8-6(4)10/h2-3H,1H3,(H,9,11)
InChIKeyZVVYSRBCWWTVML-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.10
Rot. Bonds

About 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione

8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione (PubChem CID 5098240) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione.

Molecular Properties

Compound Name8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione
PubChem CID5098240
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione
SMILESCc1cc(=S)[nH]n2cnnc12
InChIInChI=1S/C6H6N4S/c1-4-2-5(11)9-10-3-7-8-6(4)10/h2-3H,1H3,(H,9,11)
InChIKeyZVVYSRBCWWTVML-UHFFFAOYSA-N
XLogP1.10
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione?
The IUPAC name of 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione (CID 5098240) is 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione.
What is the SMILES notation for 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione?
The canonical SMILES for 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione is Cc1cc(=S)[nH]n2cnnc12.
What is the InChIKey of 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione?
The InChIKey is ZVVYSRBCWWTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-4-2-5(11)9-10-3-7-8-6(4)10/h2-3H,1H3,(H,9,11).
What are the key properties of 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione?
8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione has a molecular weight of 166.21 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazine-6-thione is sourced from PubChem (CID 5098240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).