6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione

C13H12N4S — CID 82105336

IUPAC6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESCc1ccc(C)c(-c2ccc3n[nH]c(=S)n3n2)c1
InChIInChI=1S/C13H12N4S/c1-8-3-4-9(2)10(7-8)11-5-6-12-14-15-13(18)17(12)16-11/h3-7H,1-2H3,(H,15,18)
InChIKeyOQIYENCNVLYYPG-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.07
Rot. Bonds1

About 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione

6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (PubChem CID 82105336) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
PubChem CID82105336
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione
SMILESCc1ccc(C)c(-c2ccc3n[nH]c(=S)n3n2)c1
InChIInChI=1S/C13H12N4S/c1-8-3-4-9(2)10(7-8)11-5-6-12-14-15-13(18)17(12)16-11/h3-7H,1-2H3,(H,15,18)
InChIKeyOQIYENCNVLYYPG-UHFFFAOYSA-N
XLogP3.07
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-(2,5-dimethylphenyl)imidazo[1,2-b]pyridazine
CID 116854656
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
2-bromo-6-(2,5-dimethylphenyl)imidazo[1,2-b]pyridazine
CID 116854746
3-(2,5-dimethylphenyl)-5-methyl-1H-pyrazole
CID 82111649
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601938
2-[6-(2,5-dimethylphenyl)-2-methyl-3-pyridinyl]propan-2-amine
CID 82452654
2-(2,5-dimethylphenyl)-4,5-dimethylpyridine
CID 166896824
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
6-(2,4-dimethylphenyl)imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 116854355
4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione
CID 135619982

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The IUPAC name of 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione (CID 82105336) is 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The canonical SMILES for 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is Cc1ccc(C)c(-c2ccc3n[nH]c(=S)n3n2)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
The InChIKey is OQIYENCNVLYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-3-4-9(2)10(7-8)11-5-6-12-14-15-13(18)17(12)16-11/h3-7H,1-2H3,(H,15,18).
What are the key properties of 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione?
6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione has a molecular weight of 256.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazine-3-thione is sourced from PubChem (CID 82105336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).