N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide

C18H24N6O2S — CID 133489213

IUPACN-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc3nnc(C(C)(C)C)n3n2)cc1
InChIInChI=1S/C18H24N6O2S/c1-13-5-7-14(8-6-13)27(25,26)20-12-11-19-15-9-10-16-21-22-17(18(2,3)4)24(16)23-15/h5-10,20H,11-12H2,1-4H3,(H,19,23)
InChIKeyLOFUXKWAOYCVDZ-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.12
Rot. Bonds6

About N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 133489213) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID133489213
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC NameN-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc3nnc(C(C)(C)C)n3n2)cc1
InChIInChI=1S/C18H24N6O2S/c1-13-5-7-14(8-6-13)27(25,26)20-12-11-19-15-9-10-16-21-22-17(18(2,3)4)24(16)23-15/h5-10,20H,11-12H2,1-4H3,(H,19,23)
InChIKeyLOFUXKWAOYCVDZ-UHFFFAOYSA-N
XLogP2.12
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949
3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489059
N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958096
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
3-tert-butyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488471
3-tert-butyl-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133487996
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957938
3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137267431
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957903

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide (CID 133489213) is N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc3nnc(C(C)(C)C)n3n2)cc1.
What is the InChIKey of N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is LOFUXKWAOYCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-13-5-7-14(8-6-13)27(25,26)20-12-11-19-15-9-10-16-21-22-17(18(2,3)4)24(16)23-15/h5-10,20H,11-12H2,1-4H3,(H,19,23).
What are the key properties of N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 388.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 133489213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).