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

C24H18N6O4S — CID 16873751

IUPACN-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H18N6O4S/c31-35(32,19-4-6-21-22(15-19)34-13-12-33-21)29-18-3-1-2-17(14-18)20-5-7-23-26-27-24(30(23)28-20)16-8-10-25-11-9-16/h1-11,14-15,29H,12-13H2
InChIKeyNRLRWZPQRCNOKA-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.43
Rot. Bonds5

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

N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 16873751) has the molecular formula C24H18N6O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID16873751
Molecular FormulaC24H18N6O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC NameN-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H18N6O4S/c31-35(32,19-4-6-21-22(15-19)34-13-12-33-21)29-18-3-1-2-17(14-18)20-5-7-23-26-27-24(30(23)28-20)16-8-10-25-11-9-16/h1-11,14-15,29H,12-13H2
InChIKeyNRLRWZPQRCNOKA-UHFFFAOYSA-N
XLogP3.43
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 16873751) is N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NRLRWZPQRCNOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4S/c31-35(32,19-4-6-21-22(15-19)34-13-12-33-21)29-18-3-1-2-17(14-18)20-5-7-23-26-27-24(30(23)28-20)16-8-10-25-11-9-16/h1-11,14-15,29H,12-13H2.
What are the key properties of N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 486.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 16873751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).