N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide

C13H13F3N6O2S2 — CID 133387638

IUPACN-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCN(CCNc1ccc2nnc(C(F)(F)F)n2n1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13F3N6O2S2/c1-21(26(23,24)11-3-2-8-25-11)7-6-17-9-4-5-10-18-19-12(13(14,15)16)22(10)20-9/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyWXOQILRGTVKPCI-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.94
Rot. Bonds6

About N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide

N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 133387638) has the molecular formula C13H13F3N6O2S2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide
PubChem CID133387638
Molecular FormulaC13H13F3N6O2S2
Molecular Weight406.42 g/mol
Exact Mass406.05
IUPAC NameN-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCN(CCNc1ccc2nnc(C(F)(F)F)n2n1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13F3N6O2S2/c1-21(26(23,24)11-3-2-8-25-11)7-6-17-9-4-5-10-18-19-12(13(14,15)16)22(10)20-9/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyWXOQILRGTVKPCI-UHFFFAOYSA-N
XLogP1.94
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide (CID 133387638) is N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide is CN(CCNc1ccc2nnc(C(F)(F)F)n2n1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is WXOQILRGTVKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O2S2/c1-21(26(23,24)11-3-2-8-25-11)7-6-17-9-4-5-10-18-19-12(13(14,15)16)22(10)20-9/h2-5,8H,6-7H2,1H3,(H,17,20).
What are the key properties of N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide?
N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 406.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 133387638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).