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

C13H12N4S — CID 7531404

IUPAC6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1nnc2ccc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C13H12N4S/c1-9-3-5-10(6-4-9)11-7-8-12-14-15-13(18-2)17(12)16-11/h3-8H,1-2H3
InChIKeySBHSVYGSPMRAJU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.82
Rot. Bonds2

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

6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531404) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531404
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1nnc2ccc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C13H12N4S/c1-9-3-5-10(6-4-9)11-7-8-12-14-15-13(18-2)17(12)16-11/h3-8H,1-2H3
InChIKeySBHSVYGSPMRAJU-UHFFFAOYSA-N
XLogP2.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531404) is 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CSc1nnc2ccc(-c3ccc(C)cc3)nn12.
What is the InChIKey of 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SBHSVYGSPMRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-3-5-10(6-4-9)11-7-8-12-14-15-13(18-2)17(12)16-11/h3-8H,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 256.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).