6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H18N6S — CID 75201755

IUPAC6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1cc(-c2cn(C)nc2Cc2ccccc2)nn2c(C)nnc12
InChIInChI=1S/C18H18N6S/c1-12-19-20-18-17(25-3)10-16(22-24(12)18)14-11-23(2)21-15(14)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyRNZCGOFMMDFFSD-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.15
Rot. Bonds4

About 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 75201755) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID75201755
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1cc(-c2cn(C)nc2Cc2ccccc2)nn2c(C)nnc12
InChIInChI=1S/C18H18N6S/c1-12-19-20-18-17(25-3)10-16(22-24(12)18)14-11-23(2)21-15(14)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyRNZCGOFMMDFFSD-UHFFFAOYSA-N
XLogP3.15
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 75201755) is 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CSc1cc(-c2cn(C)nc2Cc2ccccc2)nn2c(C)nnc12.
What is the InChIKey of 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RNZCGOFMMDFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-12-19-20-18-17(25-3)10-16(22-24(12)18)14-11-23(2)21-15(14)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 350.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1-methylpyrazol-4-yl)-3-methyl-8-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 75201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).