4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C28H20N6O2S — CID 16873652

IUPAC4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H20N6O2S/c35-37(36,24-15-11-21(12-16-24)20-6-2-1-3-7-20)33-23-13-9-22(10-14-23)25-17-18-27-30-31-28(34(27)32-25)26-8-4-5-19-29-26/h1-19,33H
InChIKeyGZAMZJZOIIREMF-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.32
Rot. Bonds6

About 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16873652) has the molecular formula C28H20N6O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16873652
Molecular FormulaC28H20N6O2S
Molecular Weight504.58 g/mol
Exact Mass504.14
IUPAC Name4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H20N6O2S/c35-37(36,24-15-11-21(12-16-24)20-6-2-1-3-7-20)33-23-13-9-22(10-14-23)25-17-18-27-30-31-28(34(27)32-25)26-8-4-5-19-29-26/h1-19,33H
InChIKeyGZAMZJZOIIREMF-UHFFFAOYSA-N
XLogP5.32
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16873652) is 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is GZAMZJZOIIREMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2S/c35-37(36,24-15-11-21(12-16-24)20-6-2-1-3-7-20)33-23-13-9-22(10-14-23)25-17-18-27-30-31-28(34(27)32-25)26-8-4-5-19-29-26/h1-19,33H.
What are the key properties of 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 504.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16873652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).