6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C13H9F3N4S — CID 51289423

IUPAC6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Sc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C13H9F3N4S/c1-8-2-4-9(5-3-8)21-11-7-6-10-17-18-12(13(14,15)16)20(10)19-11/h2-7H,1H3
InChIKeyBLNBIUARGGSXAT-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.60
Rot. Bonds2

About 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 51289423) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID51289423
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Sc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C13H9F3N4S/c1-8-2-4-9(5-3-8)21-11-7-6-10-17-18-12(13(14,15)16)20(10)19-11/h2-7H,1H3
InChIKeyBLNBIUARGGSXAT-UHFFFAOYSA-N
XLogP3.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 51289423) is 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(Sc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BLNBIUARGGSXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-8-2-4-9(5-3-8)21-11-7-6-10-17-18-12(13(14,15)16)20(10)19-11/h2-7H,1H3.
What are the key properties of 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 310.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 51289423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).