N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C21H25N7O4S — CID 118640474

IUPACN-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)nn2)nn1
InChIInChI=1S/C21H25N7O4S/c1-22-21(30)18-14-28(27-25-18)11-4-3-7-16-9-10-19(26-24-16)23-20(29)13-15-6-5-8-17(12-15)33(2,31)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,22,30)(H,23,26,29)
InChIKeyURADLNSYDMBZJO-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.04
Rot. Bonds10

About N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640474) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640474
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC NameN-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)nn2)nn1
InChIInChI=1S/C21H25N7O4S/c1-22-21(30)18-14-28(27-25-18)11-4-3-7-16-9-10-19(26-24-16)23-20(29)13-15-6-5-8-17(12-15)33(2,31)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,22,30)(H,23,26,29)
InChIKeyURADLNSYDMBZJO-UHFFFAOYSA-N
XLogP1.04
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640474) is N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is URADLNSYDMBZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-22-21(30)18-14-28(27-25-18)11-4-3-7-16-9-10-19(26-24-16)23-20(29)13-15-6-5-8-17(12-15)33(2,31)32/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,22,30)(H,23,26,29).
What are the key properties of N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).