1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione

C6H7N4S+ — CID 14075751

IUPAC1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione
SMILESC[n+]1cnn2[nH]c(=S)ccc21
InChIInChI=1S/C6H6N4S/c1-9-4-7-10-6(9)3-2-5(11)8-10/h2-4H,1H3/p+1
InChIKeyFPDUIRWNBARFFW-UHFFFAOYSA-O
MW167.22 g/mol
LogP0.22
Rot. Bonds

About 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione

1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione (PubChem CID 14075751) has the molecular formula C6H7N4S+ and a molecular weight of 167.22 g/mol. Its IUPAC name is 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione.

Molecular Properties

Compound Name1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione
PubChem CID14075751
Molecular FormulaC6H7N4S+
Molecular Weight167.22 g/mol
Exact Mass167.04
IUPAC Name1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione
SMILESC[n+]1cnn2[nH]c(=S)ccc21
InChIInChI=1S/C6H6N4S/c1-9-4-7-10-6(9)3-2-5(11)8-10/h2-4H,1H3/p+1
InChIKeyFPDUIRWNBARFFW-UHFFFAOYSA-O
XLogP0.22
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Stk741258
CID 931370
[1,2,4]Triazolo[1,5-b]pyridazine-6-thiol
CID 17996065
5,6-Dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 145064551
8-Methyl-4-hydro-1,2,4-triazolo[4,3-e]pyridazine-6-thiol
CID 5098240
7-Methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
CID 15618574
6-(1H-1,2,4-triazol-1-yl)pyridazine-3-thiol
CID 45588730

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione?
The IUPAC name of 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione (CID 14075751) is 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione.
What is the SMILES notation for 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione?
The canonical SMILES for 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione is C[n+]1cnn2[nH]c(=S)ccc21.
What is the InChIKey of 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione?
The InChIKey is FPDUIRWNBARFFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N4S/c1-9-4-7-10-6(9)3-2-5(11)8-10/h2-4H,1H3/p+1.
What are the key properties of 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione?
1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione has a molecular weight of 167.22 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione is sourced from PubChem (CID 14075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).