N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide

C13H9F4N5O2S — CID 175901730

IUPACN-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide
SMILESO=S(=O)(NC(c1ccc(F)cc1)C(F)(F)F)c1ccc2nncn2n1
InChIInChI=1S/C13H9F4N5O2S/c14-9-3-1-8(2-4-9)12(13(15,16)17)21-25(23,24)11-6-5-10-19-18-7-22(10)20-11/h1-7,12,21H
InChIKeyBASPSDWVRGNAGR-UHFFFAOYSA-N
MW375.31 g/mol
LogP1.85
Rot. Bonds4

About N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide

N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide (PubChem CID 175901730) has the molecular formula C13H9F4N5O2S and a molecular weight of 375.31 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide
PubChem CID175901730
Molecular FormulaC13H9F4N5O2S
Molecular Weight375.31 g/mol
Exact Mass375.04
IUPAC NameN-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide
SMILESO=S(=O)(NC(c1ccc(F)cc1)C(F)(F)F)c1ccc2nncn2n1
InChIInChI=1S/C13H9F4N5O2S/c14-9-3-1-8(2-4-9)12(13(15,16)17)21-25(23,24)11-6-5-10-19-18-7-22(10)20-11/h1-7,12,21H
InChIKeyBASPSDWVRGNAGR-UHFFFAOYSA-N
XLogP1.85
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dimethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidine-2-sulfonamide
CID 175581067
2,4-difluoro-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524163
5-fluoro-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyridine-3-sulfonamide
CID 175581103
N-(4-fluorophenyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl)acetamide
CID 51044562
6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 12726832
4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 16802745
4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532185
4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
CID 11677675
N-[(4-fluorophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 4072476
(2R)-2-(methanesulfonamido)-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 97000024
2-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524078
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
CID 168898703

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide?
The IUPAC name of N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide (CID 175901730) is N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide?
The canonical SMILES for N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide is O=S(=O)(NC(c1ccc(F)cc1)C(F)(F)F)c1ccc2nncn2n1.
What is the InChIKey of N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide?
The InChIKey is BASPSDWVRGNAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5O2S/c14-9-3-1-8(2-4-9)12(13(15,16)17)21-25(23,24)11-6-5-10-19-18-7-22(10)20-11/h1-7,12,21H.
What are the key properties of N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide?
N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide has a molecular weight of 375.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-sulfonamide is sourced from PubChem (CID 175901730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).