3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one

C13H16N4O3S — CID 34482247

IUPAC3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)8-10)9-17-13(18)11-4-2-3-5-12(11)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyPPOATJYAQSSNNO-JTQLQIEISA-N
MW308.36 g/mol
LogP-0.13
Rot. Bonds3

About 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one

3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 34482247) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID34482247
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)8-10)9-17-13(18)11-4-2-3-5-12(11)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyPPOATJYAQSSNNO-JTQLQIEISA-N
XLogP-0.13
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-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

3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 66186189
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94006603
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
CID 56810802
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
CID 56810800
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one (CID 34482247) is 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one is CN(Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PPOATJYAQSSNNO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)8-10)9-17-13(18)11-4-2-3-5-12(11)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 308.36 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 34482247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).