4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C18H11F4N5O2S — CID 16802745

IUPAC4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H11F4N5O2S/c19-15-5-4-13(9-14(15)18(20,21)22)30(28,29)26-12-3-1-2-11(8-12)16-6-7-17-24-23-10-27(17)25-16/h1-10,26H
InChIKeyHBCLRSOXJPBCLU-UHFFFAOYSA-N
MW437.38 g/mol
LogP3.75
Rot. Bonds4

About 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 16802745) has the molecular formula C18H11F4N5O2S and a molecular weight of 437.38 g/mol. Its IUPAC name is 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID16802745
Molecular FormulaC18H11F4N5O2S
Molecular Weight437.38 g/mol
Exact Mass437.06
IUPAC Name4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H11F4N5O2S/c19-15-5-4-13(9-14(15)18(20,21)22)30(28,29)26-12-3-1-2-11(8-12)16-6-7-17-24-23-10-27(17)25-16/h1-10,26H
InChIKeyHBCLRSOXJPBCLU-UHFFFAOYSA-N
XLogP3.75
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524078
2-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037099
1-acetyl-2-methyl-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 121037080
2-(2,6-dioxopiperidin-1-yl)-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 121037094
N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 121036246
4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41247179
3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30595877
3-acetyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037183
4-bromo-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873498
2,4-difluoro-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524163
4-chloro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532235
4-fluoro-3-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 46972234

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 16802745) is 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HBCLRSOXJPBCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O2S/c19-15-5-4-13(9-14(15)18(20,21)22)30(28,29)26-12-3-1-2-11(8-12)16-6-7-17-24-23-10-27(17)25-16/h1-10,26H.
What are the key properties of 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 437.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16802745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).