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

C26H24N6O3S — CID 16873741

IUPAC4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)cc1
InChIInChI=1S/C26H24N6O3S/c1-2-3-17-35-22-7-9-23(10-8-22)36(33,34)31-21-6-4-5-20(18-21)24-11-12-25-28-29-26(32(25)30-24)19-13-15-27-16-14-19/h4-16,18,31H,2-3,17H2,1H3
InChIKeyNPGVBJZUMXJCRE-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.83
Rot. Bonds9

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

4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16873741) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16873741
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)cc1
InChIInChI=1S/C26H24N6O3S/c1-2-3-17-35-22-7-9-23(10-8-22)36(33,34)31-21-6-4-5-20(18-21)24-11-12-25-28-29-26(32(25)30-24)19-13-15-27-16-14-19/h4-16,18,31H,2-3,17H2,1H3
InChIKeyNPGVBJZUMXJCRE-UHFFFAOYSA-N
XLogP4.83
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16873741) is 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)cc1.
What is the InChIKey of 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is NPGVBJZUMXJCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-2-3-17-35-22-7-9-23(10-8-22)36(33,34)31-21-6-4-5-20(18-21)24-11-12-25-28-29-26(32(25)30-24)19-13-15-27-16-14-19/h4-16,18,31H,2-3,17H2,1H3.
What are the key properties of 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 500.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16873741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).