[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide

C14H13F3N6O2S — CID 16581976

IUPAC[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H13F3N6O2S/c15-14(16,17)13-21-20-12-6-5-11(22-23(12)13)19-7-9-1-3-10(4-2-9)8-26(18,24)25/h1-6H,7-8H2,(H,19,22)(H2,18,24,25)
InChIKeyLKKWGXFXBRLFJH-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.54
Rot. Bonds5

About [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide

[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 16581976) has the molecular formula C14H13F3N6O2S and a molecular weight of 386.36 g/mol. Its IUPAC name is [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID16581976
Molecular FormulaC14H13F3N6O2S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H13F3N6O2S/c15-14(16,17)13-21-20-12-6-5-11(22-23(12)13)19-7-9-1-3-10(4-2-9)8-26(18,24)25/h1-6H,7-8H2,(H,19,22)(H2,18,24,25)
InChIKeyLKKWGXFXBRLFJH-UHFFFAOYSA-N
XLogP1.54
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 31260275
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640
N-[(1-methylsulfonylcyclopropyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 146127734
4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 103775109
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 17489202
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504301
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide (CID 16581976) is [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is LKKWGXFXBRLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O2S/c15-14(16,17)13-21-20-12-6-5-11(22-23(12)13)19-7-9-1-3-10(4-2-9)8-26(18,24)25/h1-6H,7-8H2,(H,19,22)(H2,18,24,25).
What are the key properties of [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide?
[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 386.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 16581976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).