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

C13H13N4S+ — CID 5377447

IUPAC1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione
SMILESCc1cc(=S)c2n(Cc3ccccc3)nc[n+]2[nH]1
InChIInChI=1S/C13H12N4S/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyYGHVTKLYHLLBNC-UHFFFAOYSA-O
MW257.34 g/mol
LogP2.04
Rot. Bonds2

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

1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione (PubChem CID 5377447) has the molecular formula C13H13N4S+ and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione.

Molecular Properties

Compound Name1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione
PubChem CID5377447
Molecular FormulaC13H13N4S+
Molecular Weight257.34 g/mol
Exact Mass257.09
IUPAC Name1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione
SMILESCc1cc(=S)c2n(Cc3ccccc3)nc[n+]2[nH]1
InChIInChI=1S/C13H12N4S/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyYGHVTKLYHLLBNC-UHFFFAOYSA-O
XLogP2.04
TPSA37.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.04
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'}

Analyze 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-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 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione?
The IUPAC name of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione (CID 5377447) is 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione.
What is the SMILES notation for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione?
The canonical SMILES for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione is Cc1cc(=S)c2n(Cc3ccccc3)nc[n+]2[nH]1.
What is the InChIKey of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione?
The InChIKey is YGHVTKLYHLLBNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4S/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1.
What are the key properties of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione?
1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione has a molecular weight of 257.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-thione is sourced from PubChem (CID 5377447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).