3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H28N6O2S — CID 133489059

IUPAC3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1
InChIInChI=1S/C21H28N6O2S/c1-15-5-7-17(8-6-15)30(28,29)26-13-11-16(12-14-26)22-18-9-10-19-23-24-20(21(2,3)4)27(19)25-18/h5-10,16H,11-14H2,1-4H3,(H,22,25)
InChIKeyNOPXUWSIDHINPC-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.00
Rot. Bonds4

About 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489059) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489059
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1
InChIInChI=1S/C21H28N6O2S/c1-15-5-7-17(8-6-15)30(28,29)26-13-11-16(12-14-26)22-18-9-10-19-23-24-20(21(2,3)4)27(19)25-18/h5-10,16H,11-14H2,1-4H3,(H,22,25)
InChIKeyNOPXUWSIDHINPC-UHFFFAOYSA-N
XLogP3.00
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
CID 133489213
6-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazin-2-amine
CID 75521032
6-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 122052821
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 91653166
[4-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidin-1-yl]-(furan-3-yl)methanone
CID 133489193
2-[4-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 133489053
N-cyclopropyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 29131460
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488810
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-4-amine
CID 3977208
3-chloro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridin-4-amine
CID 136512662

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489059) is 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1.
What is the InChIKey of 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NOPXUWSIDHINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-15-5-7-17(8-6-15)30(28,29)26-13-11-16(12-14-26)22-18-9-10-19-23-24-20(21(2,3)4)27(19)25-18/h5-10,16H,11-14H2,1-4H3,(H,22,25).
What are the key properties of 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 428.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).