N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide

C16H20N8O2S — CID 126921587

IUPACN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CN(c3ccc4nnc(C5CC5)n4n3)C2)c1
InChIInChI=1S/C16H20N8O2S/c1-22-9-15(17-10-22)27(25,26)18-6-11-7-23(8-11)14-5-4-13-19-20-16(12-2-3-12)24(13)21-14/h4-5,9-12,18H,2-3,6-8H2,1H3
InChIKeyWRZCCPXATQMFOD-UHFFFAOYSA-N
MW388.46 g/mol
LogP0.15
Rot. Bonds6

About N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 126921587) has the molecular formula C16H20N8O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID126921587
Molecular FormulaC16H20N8O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC NameN-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CN(c3ccc4nnc(C5CC5)n4n3)C2)c1
InChIInChI=1S/C16H20N8O2S/c1-22-9-15(17-10-22)27(25,26)18-6-11-7-23(8-11)14-5-4-13-19-20-16(12-2-3-12)24(13)21-14/h4-5,9-12,18H,2-3,6-8H2,1H3
InChIKeyWRZCCPXATQMFOD-UHFFFAOYSA-N
XLogP0.15
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,1-dimethylimidazole-4-sulfonamide
CID 126921738
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrrolidine-1-sulfonamide
CID 126921588
1-cyclopropyl-N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]ethanamine
CID 126921642
1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 126921649
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-cyclopropylethanamine
CID 126922055
3-methyl-6-[5-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 154581507
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-5-methylpyrimidin-2-amine
CID 126922071
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrimidin-4-amine
CID 126922070
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 126921555
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]oxetan-3-amine
CID 126922094
1-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 126922061
2-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]cyclohexan-1-ol
CID 126922083

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 126921587) is N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC2CN(c3ccc4nnc(C5CC5)n4n3)C2)c1.
What is the InChIKey of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WRZCCPXATQMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2S/c1-22-9-15(17-10-22)27(25,26)18-6-11-7-23(8-11)14-5-4-13-19-20-16(12-2-3-12)24(13)21-14/h4-5,9-12,18H,2-3,6-8H2,1H3.
What are the key properties of N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 388.46 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 126921587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).