4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile

C17H17N7O2S — CID 53189592

IUPAC4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnn12
InChIInChI=1S/C17H17N7O2S/c1-13-20-21-17-10-15(12-19-24(13)17)22-6-8-23(9-7-22)27(25,26)16-4-2-14(11-18)3-5-16/h2-5,10,12H,6-9H2,1H3
InChIKeyWLWIEJIYYPFJNY-UHFFFAOYSA-N
MW383.44 g/mol
LogP0.82
Rot. Bonds3

About 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 53189592) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID53189592
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnn12
InChIInChI=1S/C17H17N7O2S/c1-13-20-21-17-10-15(12-19-24(13)17)22-6-8-23(9-7-22)27(25,26)16-4-2-14(11-18)3-5-16/h2-5,10,12H,6-9H2,1H3
InChIKeyWLWIEJIYYPFJNY-UHFFFAOYSA-N
XLogP0.82
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 53189586
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 46555870
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
4-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122338679

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 53189592) is 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnn12.
What is the InChIKey of 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WLWIEJIYYPFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-13-20-21-17-10-15(12-19-24(13)17)22-6-8-23(9-7-22)27(25,26)16-4-2-14(11-18)3-5-16/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 383.44 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 53189592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).