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

C20H17N5O3S — CID 7161231

IUPAC4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13(26)15-5-9-18(10-6-15)29(27,28)24-17-7-3-16(4-8-17)19-11-12-20-22-21-14(2)25(20)23-19/h3-12,24H,1-2H3
InChIKeyPAOUUKZJSKITKI-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.10
Rot. Bonds5

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

4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 7161231) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID7161231
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13(26)15-5-9-18(10-6-15)29(27,28)24-17-7-3-16(4-8-17)19-11-12-20-22-21-14(2)25(20)23-19/h3-12,24H,1-2H3
InChIKeyPAOUUKZJSKITKI-UHFFFAOYSA-N
XLogP3.10
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 7161231) is 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is PAOUUKZJSKITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-13(26)15-5-9-18(10-6-15)29(27,28)24-17-7-3-16(4-8-17)19-11-12-20-22-21-14(2)25(20)23-19/h3-12,24H,1-2H3.
What are the key properties of 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 407.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).