3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H17F3N6O2S — CID 53189586

IUPAC3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cnn12
InChIInChI=1S/C17H17F3N6O2S/c1-12-22-23-16-10-14(11-21-26(12)16)24-5-7-25(8-6-24)29(27,28)15-4-2-3-13(9-15)17(18,19)20/h2-4,9-11H,5-8H2,1H3
InChIKeyDDHFZWDMRDQJFS-UHFFFAOYSA-N
MW426.42 g/mol
LogP1.96
Rot. Bonds3

About 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189586) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189586
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cnn12
InChIInChI=1S/C17H17F3N6O2S/c1-12-22-23-16-10-14(11-21-26(12)16)24-5-7-25(8-6-24)29(27,28)15-4-2-3-13(9-15)17(18,19)20/h2-4,9-11H,5-8H2,1H3
InChIKeyDDHFZWDMRDQJFS-UHFFFAOYSA-N
XLogP1.96
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 53189592
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382036
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 100829542
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189586) is 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cnn12.
What is the InChIKey of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DDHFZWDMRDQJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-12-22-23-16-10-14(11-21-26(12)16)24-5-7-25(8-6-24)29(27,28)15-4-2-3-13(9-15)17(18,19)20/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 426.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).