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

C22H20F3N5O3S2 — CID 20900705

IUPAC4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C22H20F3N5O3S2/c1-33-17-6-8-18(9-7-17)35(31,32)26-13-12-20-28-27-19-10-11-21(29-30(19)20)34-14-15-2-4-16(5-3-15)22(23,24)25/h2-11,26H,12-14H2,1H3
InChIKeySDOJKBIYNSFCBJ-UHFFFAOYSA-N
MW523.56 g/mol
LogP3.96
Rot. Bonds9

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

4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (PubChem CID 20900705) has the molecular formula C22H20F3N5O3S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
PubChem CID20900705
Molecular FormulaC22H20F3N5O3S2
Molecular Weight523.56 g/mol
Exact Mass523.10
IUPAC Name4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C22H20F3N5O3S2/c1-33-17-6-8-18(9-7-17)35(31,32)26-13-12-20-28-27-19-10-11-21(29-30(19)20)34-14-15-2-4-16(5-3-15)22(23,24)25/h2-11,26H,12-14H2,1H3
InChIKeySDOJKBIYNSFCBJ-UHFFFAOYSA-N
XLogP3.96
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 168898979
N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43957544
N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900612
N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 20900661
ethyl 4-[[2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 43957548
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20900588
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562956
N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562958
4-methoxy-N-[2-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562959
4-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
CID 91947514
N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958089

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (CID 20900705) is 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(C(F)(F)F)cc4)nn23)cc1.
What is the InChIKey of 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is SDOJKBIYNSFCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S2/c1-33-17-6-8-18(9-7-17)35(31,32)26-13-12-20-28-27-19-10-11-21(29-30(19)20)34-14-15-2-4-16(5-3-15)22(23,24)25/h2-11,26H,12-14H2,1H3.
What are the key properties of 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 523.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 20900705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).