7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F3N7O2S — CID 133367953

IUPAC7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H18F3N7O2S/c1-11-12(2)15(24-27-14(11)22-23-16(27)17(18,19)20)25-6-8-26(9-7-25)30(28,29)13-4-3-5-21-10-13/h3-5,10H,6-9H2,1-2H3
InChIKeyCNJBINXEWDYASF-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.67
Rot. Bonds3

About 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133367953) has the molecular formula C17H18F3N7O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133367953
Molecular FormulaC17H18F3N7O2S
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H18F3N7O2S/c1-11-12(2)15(24-27-14(11)22-23-16(27)17(18,19)20)25-6-8-26(9-7-25)30(28,29)13-4-3-5-21-10-13/h3-5,10H,6-9H2,1-2H3
InChIKeyCNJBINXEWDYASF-UHFFFAOYSA-N
XLogP1.67
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
N,N-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyridazin-3-amine
CID 121053040
3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
2-methyl-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-amine
CID 63340805
2-methyl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 63239500
3-(2-bromo-5-methylpyrrol-1-yl)sulfonylpyridine
CID 159049899
sodium;hydride;hydron;4-pyridin-3-ylsulfonylmorpholine
CID 174965735
4-[4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 50945868
N-ethyl-4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 56699594
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133367953) is 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CNJBINXEWDYASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2S/c1-11-12(2)15(24-27-14(11)22-23-16(27)17(18,19)20)25-6-8-26(9-7-25)30(28,29)13-4-3-5-21-10-13/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 441.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133367953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).