2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C13H16N4O3S — CID 8025561

IUPAC2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nnc2ccccc21)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)9-10)13(18)8-17-12-5-3-2-4-11(12)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyQIFLXNOUYDVVDK-JTQLQIEISA-N
MW308.36 g/mol
LogP0.08
Rot. Bonds3

About 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 8025561) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID8025561
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)Cn1nnc2ccccc21)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)9-10)13(18)8-17-12-5-3-2-4-11(12)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyQIFLXNOUYDVVDK-JTQLQIEISA-N
XLogP0.08
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 97143095
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238415
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
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
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 62053957
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4268429

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 8025561) is 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)Cn1nnc2ccccc21)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is QIFLXNOUYDVVDK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-16(10-6-7-21(19,20)9-10)13(18)8-17-12-5-3-2-4-11(12)14-15-17/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 308.36 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 8025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).