3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C22H21FN6O3S — CID 5309784

IUPAC3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-6-8-19(9-7-18)33(30,31)28-14-12-27(13-15-28)21-11-10-20-24-25-22(29(20)26-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3
InChIKeyOFTKNTOJNCGCOK-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.45
Rot. Bonds5

About 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 5309784) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID5309784
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-6-8-19(9-7-18)33(30,31)28-14-12-27(13-15-28)21-11-10-20-24-25-22(29(20)26-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3
InChIKeyOFTKNTOJNCGCOK-UHFFFAOYSA-N
XLogP2.45
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 5309784) is 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OFTKNTOJNCGCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-18-6-8-19(9-7-18)33(30,31)28-14-12-27(13-15-28)21-11-10-20-24-25-22(29(20)26-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 468.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 5309784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).