N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H21F3N6O2S — CID 138994541

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nn3c(C(F)(F)F)nnc3c(C)c2C)CC1
InChIInChI=1S/C15H21F3N6O2S/c1-4-27(25,26)23-7-5-11(6-8-23)19-12-9(2)10(3)13-20-21-14(15(16,17)18)24(13)22-12/h11H,4-8H2,1-3H3,(H,19,22)
InChIKeyVDYBNHBWLVHJBK-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.99
Rot. Bonds4

About N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 138994541) has the molecular formula C15H21F3N6O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID138994541
Molecular FormulaC15H21F3N6O2S
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nn3c(C(F)(F)F)nnc3c(C)c2C)CC1
InChIInChI=1S/C15H21F3N6O2S/c1-4-27(25,26)23-7-5-11(6-8-23)19-12-9(2)10(3)13-20-21-14(15(16,17)18)24(13)22-12/h11H,4-8H2,1-3H3,(H,19,22)
InChIKeyVDYBNHBWLVHJBK-UHFFFAOYSA-N
XLogP1.99
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 138994541) is N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCS(=O)(=O)N1CCC(Nc2nn3c(C(F)(F)F)nnc3c(C)c2C)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VDYBNHBWLVHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O2S/c1-4-27(25,26)23-7-5-11(6-8-23)19-12-9(2)10(3)13-20-21-14(15(16,17)18)24(13)22-12/h11H,4-8H2,1-3H3,(H,19,22).
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 406.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 138994541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).