6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H20N4O3S — CID 134139965

IUPAC6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(SC)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H20N4O3S/c1-26-17-11-14(12-18(27-2)20(17)28-3)21-23-22-19-10-9-16(24-25(19)21)13-5-7-15(29-4)8-6-13/h5-12H,1-4H3
InChIKeyFGEJWTVPFVWQQJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.21
Rot. Bonds6

About 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134139965) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134139965
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(SC)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H20N4O3S/c1-26-17-11-14(12-18(27-2)20(17)28-3)21-23-22-19-10-9-16(24-25(19)21)13-5-7-15(29-4)8-6-13/h5-12H,1-4H3
InChIKeyFGEJWTVPFVWQQJ-UHFFFAOYSA-N
XLogP4.21
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 134139965) is 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(-c2nnc3ccc(-c4ccc(SC)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FGEJWTVPFVWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-26-17-11-14(12-18(27-2)20(17)28-3)21-23-22-19-10-9-16(24-25(19)21)13-5-7-15(29-4)8-6-13/h5-12H,1-4H3.
What are the key properties of 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 408.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134139965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).