6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

C28H21N5O3S — CID 24968366

IUPAC6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
InChIInChI=1S/C28H21N5O3S/c1-37(34,35)24-11-9-23(10-12-24)36-22-7-5-20(6-8-22)26-14-15-27-30-31-28(33(27)32-26)18-19-4-13-25-21(17-19)3-2-16-29-25/h2-17H,18H2,1H3
InChIKeyJEHLHLNZHHQTAV-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.13
Rot. Bonds6

About 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 24968366) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
PubChem CID24968366
Molecular FormulaC28H21N5O3S
Molecular Weight507.58 g/mol
Exact Mass507.14
IUPAC Name6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
InChIInChI=1S/C28H21N5O3S/c1-37(34,35)24-11-9-23(10-12-24)36-22-7-5-20(6-8-22)26-14-15-27-30-31-28(33(27)32-26)18-19-4-13-25-21(17-19)3-2-16-29-25/h2-17H,18H2,1H3
InChIKeyJEHLHLNZHHQTAV-UHFFFAOYSA-N
XLogP5.13
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline with MolForge

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Related Compounds

N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24964451
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24963387
6-[[6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24965874
6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indol-2-one
CID 175976359
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 175976372
2-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indazol-1-yl]ethanol
CID 177380756
(Z)-N-methoxy-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanimine
CID 86652039
3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
CID 76720074
6-(4-methylsulfonylphenyl)quinoline
CID 72888822
[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
CID 78153620
2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol
CID 76720055

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 24968366) is 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is CS(=O)(=O)c1ccc(Oc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1.
What is the InChIKey of 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The InChIKey is JEHLHLNZHHQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-37(34,35)24-11-9-23(10-12-24)36-22-7-5-20(6-8-22)26-14-15-27-30-31-28(33(27)32-26)18-19-4-13-25-21(17-19)3-2-16-29-25/h2-17H,18H2,1H3.
What are the key properties of 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 507.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 24968366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).