1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine

C19H30N6O2S — CID 126922978

IUPAC1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C19H30N6O2S/c1-19(2,3)18-21-20-16-5-6-17(22-25(16)18)24-12-15(13-24)23(4)11-14-7-9-28(26,27)10-8-14/h5-6,14-15H,7-13H2,1-4H3
InChIKeyFSYBUIDQRLRKLC-UHFFFAOYSA-N
MW406.56 g/mol
LogP1.37
Rot. Bonds4

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

1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine (PubChem CID 126922978) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine.

Molecular Properties

Compound Name1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
PubChem CID126922978
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Name1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C19H30N6O2S/c1-19(2,3)18-21-20-16-5-6-17(22-25(16)18)24-12-15(13-24)23(4)11-14-7-9-28(26,27)10-8-14/h5-6,14-15H,7-13H2,1-4H3
InChIKeyFSYBUIDQRLRKLC-UHFFFAOYSA-N
XLogP1.37
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
1-(6-tert-butylpyridazin-3-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126918355
5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 126922963
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(pyrimidin-5-ylmethyl)azetidin-3-amine
CID 126922877
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[(2-methyltriazol-4-yl)methyl]azetidin-3-amine
CID 126922835
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-amine
CID 126922943
3-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 133488629
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126922761
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]cyclohexan-1-ol
CID 126923036
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-cyclobutylpyrimidin-5-yl)methyl]-N-methylazetidin-3-amine
CID 126922870
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methyl-6-(trifluoromethyl)pyridazin-3-amine
CID 126922829
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922873

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine?
The IUPAC name of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine (CID 126922978) is 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine.
What is the SMILES notation for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine?
The canonical SMILES for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine is CN(CC1CCS(=O)(=O)CC1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1.
What is the InChIKey of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine?
The InChIKey is FSYBUIDQRLRKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S/c1-19(2,3)18-21-20-16-5-6-17(22-25(16)18)24-12-15(13-24)23(4)11-14-7-9-28(26,27)10-8-14/h5-6,14-15H,7-13H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine?
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine has a molecular weight of 406.56 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine is sourced from PubChem (CID 126922978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).