[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide

C14H19F3N6O2S — CID 71848627

IUPAC[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(N2CCC(CS(N)(=O)=O)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C14H19F3N6O2S/c1-8-9(2)12(21-23-11(8)19-20-13(23)14(15,16)17)22-5-3-10(4-6-22)7-26(18,24)25/h10H,3-7H2,1-2H3,(H2,18,24,25)
InChIKeyDZSCTBUBBVYQJP-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.26
Rot. Bonds3

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

[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 71848627) has the molecular formula C14H19F3N6O2S and a molecular weight of 392.41 g/mol. Its IUPAC name is [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide
PubChem CID71848627
Molecular FormulaC14H19F3N6O2S
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(N2CCC(CS(N)(=O)=O)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C14H19F3N6O2S/c1-8-9(2)12(21-23-11(8)19-20-13(23)14(15,16)17)22-5-3-10(4-6-22)7-26(18,24)25/h10H,3-7H2,1-2H3,(H2,18,24,25)
InChIKeyDZSCTBUBBVYQJP-UHFFFAOYSA-N
XLogP1.26
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide (CID 71848627) is [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide is Cc1c(N2CCC(CS(N)(=O)=O)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is DZSCTBUBBVYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O2S/c1-8-9(2)12(21-23-11(8)19-20-13(23)14(15,16)17)22-5-3-10(4-6-22)7-26(18,24)25/h10H,3-7H2,1-2H3,(H2,18,24,25).
What are the key properties of [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide?
[1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 71848627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).