2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C19H19N7O3S — CID 126863224

IUPAC2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H19N7O3S/c27-18-6-5-17(26-13-20-12-21-26)22-25(18)11-14-7-9-24(10-8-14)19-15-3-1-2-4-16(15)30(28,29)23-19/h1-6,12-14H,7-11H2
InChIKeyKBMCFHGZHLYMJX-UHFFFAOYSA-N
MW425.47 g/mol
LogP0.69
Rot. Bonds3

About 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126863224) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126863224
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H19N7O3S/c27-18-6-5-17(26-13-20-12-21-26)22-25(18)11-14-7-9-24(10-8-14)19-15-3-1-2-4-16(15)30(28,29)23-19/h1-6,12-14H,7-11H2
InChIKeyKBMCFHGZHLYMJX-UHFFFAOYSA-N
XLogP0.69
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-furo[2,3-d]pyridazin-7-ylpiperidin-4-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863319
6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863355
2-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863349
2-[4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126863346
2-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863276
N-(oxolan-2-ylmethyl)-4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidine-1-carboxamide
CID 126863153
2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863164
2-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863300
2-[[1-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863375
2-[[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863285
[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119424027
N-benzyl-1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N-methylmethanamine
CID 133287149

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126863224) is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1CC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is KBMCFHGZHLYMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c27-18-6-5-17(26-13-20-12-21-26)22-25(18)11-14-7-9-24(10-8-14)19-15-3-1-2-4-16(15)30(28,29)23-19/h1-6,12-14H,7-11H2.
What are the key properties of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 425.47 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126863224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).