N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide

C26H19Cl2N5O4S — CID 59716845

IUPACN-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C26H19Cl2N5O4S/c1-16(34)31-38(36,37)22-12-2-17(3-13-22)15-32-26(35)33-25(30-32)24(19-6-10-21(28)11-7-19)23(14-29-33)18-4-8-20(27)9-5-18/h2-14H,15H2,1H3,(H,31,34)
InChIKeyVZGLPPPHSHTKJG-UHFFFAOYSA-N
MW568.44 g/mol
LogP4.40
Rot. Bonds6

About N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide

N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide (PubChem CID 59716845) has the molecular formula C26H19Cl2N5O4S and a molecular weight of 568.44 g/mol. Its IUPAC name is N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide
PubChem CID59716845
Molecular FormulaC26H19Cl2N5O4S
Molecular Weight568.44 g/mol
Exact Mass567.05
IUPAC NameN-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C26H19Cl2N5O4S/c1-16(34)31-38(36,37)22-12-2-17(3-13-22)15-32-26(35)33-25(30-32)24(19-6-10-21(28)11-7-19)23(14-29-33)18-4-8-20(27)9-5-18/h2-14H,15H2,1H3,(H,31,34)
InChIKeyVZGLPPPHSHTKJG-UHFFFAOYSA-N
XLogP4.40
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide (CID 59716845) is N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1.
What is the InChIKey of N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide?
The InChIKey is VZGLPPPHSHTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O4S/c1-16(34)31-38(36,37)22-12-2-17(3-13-22)15-32-26(35)33-25(30-32)24(19-6-10-21(28)11-7-19)23(14-29-33)18-4-8-20(27)9-5-18/h2-14H,15H2,1H3,(H,31,34).
What are the key properties of N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide?
N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide has a molecular weight of 568.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 59716845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).