6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H20N6O2S — CID 71961435

IUPAC6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C=CS(=O)(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C18H20N6O2S/c1-15-2-4-16(5-3-15)8-13-27(25,26)23-11-9-22(10-12-23)18-7-6-17-20-19-14-24(17)21-18/h2-8,13-14H,9-12H2,1H3
InChIKeyCRZSDEXFOCZGLF-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.56
Rot. Bonds4

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

6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 71961435) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID71961435
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C=CS(=O)(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C18H20N6O2S/c1-15-2-4-16(5-3-15)8-13-27(25,26)23-11-9-22(10-12-23)18-7-6-17-20-19-14-24(17)21-18/h2-8,13-14H,9-12H2,1H3
InChIKeyCRZSDEXFOCZGLF-UHFFFAOYSA-N
XLogP1.56
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 71961435) is 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(C=CS(=O)(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1.
What is the InChIKey of 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CRZSDEXFOCZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-15-2-4-16(5-3-15)8-13-27(25,26)23-11-9-22(10-12-23)18-7-6-17-20-19-14-24(17)21-18/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 384.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 71961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).