2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide

C20H14ClF4N5O3S — CID 121059243

IUPAC2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H14ClF4N5O3S/c21-15-6-3-13(20(23,24)25)11-16(15)34(31,32)26-9-10-33-18-8-7-17-27-28-19(30(17)29-18)12-1-4-14(22)5-2-12/h1-8,11,26H,9-10H2
InChIKeyLYXXRMBTVTUJOG-UHFFFAOYSA-N
MW515.88 g/mol
LogP3.96
Rot. Bonds7

About 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 121059243) has the molecular formula C20H14ClF4N5O3S and a molecular weight of 515.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID121059243
Molecular FormulaC20H14ClF4N5O3S
Molecular Weight515.88 g/mol
Exact Mass515.04
IUPAC Name2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H14ClF4N5O3S/c21-15-6-3-13(20(23,24)25)11-16(15)34(31,32)26-9-10-33-18-8-7-17-27-28-19(30(17)29-18)12-1-4-14(22)5-2-12/h1-8,11,26H,9-10H2
InChIKeyLYXXRMBTVTUJOG-UHFFFAOYSA-N
XLogP3.96
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide (CID 121059243) is 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LYXXRMBTVTUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O3S/c21-15-6-3-13(20(23,24)25)11-16(15)34(31,32)26-9-10-33-18-8-7-17-27-28-19(30(17)29-18)12-1-4-14(22)5-2-12/h1-8,11,26H,9-10H2.
What are the key properties of 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 515.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121059243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).