3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H17F3N4O2S — CID 43935778

IUPAC3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1OC
InChIInChI=1S/C21H17F3N4O2S/c1-29-16-7-6-14(11-17(16)30-2)20-26-25-18-8-9-19(27-28(18)20)31-12-13-4-3-5-15(10-13)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyUYPCFOXNSWDXAO-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.12
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 43935778) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID43935778
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1OC
InChIInChI=1S/C21H17F3N4O2S/c1-29-16-7-6-14(11-17(16)30-2)20-26-25-18-8-9-19(27-28(18)20)31-12-13-4-3-5-15(10-13)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyUYPCFOXNSWDXAO-UHFFFAOYSA-N
XLogP5.12
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935660
3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118319
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935776
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 5310469
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 41376799
3-(2-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 43936926
6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 168898979
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 43935778) is 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is UYPCFOXNSWDXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-29-16-7-6-14(11-17(16)30-2)20-26-25-18-8-9-19(27-28(18)20)31-12-13-4-3-5-15(10-13)21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 446.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 43935778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).