2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

C13H16N4O3S — CID 94006761

IUPAC2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c18-13(14-7-10-5-6-21(19,20)9-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-4,10H,5-9H2,(H,14,18)/t10-/m1/s1
InChIKeyBQBJSBRTERDYEI-SNVBAGLBSA-N
MW308.36 g/mol
LogP-0.02
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide

2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (PubChem CID 94006761) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
PubChem CID94006761
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S/c18-13(14-7-10-5-6-21(19,20)9-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-4,10H,5-9H2,(H,14,18)/t10-/m1/s1
InChIKeyBQBJSBRTERDYEI-SNVBAGLBSA-N
XLogP-0.02
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94006603
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]-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 99961864
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
2-(benzotriazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 10377301
2-(benzotriazol-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 10379321
2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
2-(benzotriazol-1-yl)-N-(ethylcarbamoyl)acetamide
CID 7504393

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide (CID 94006761) is 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is O=C(Cn1nnc2ccccc21)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
The InChIKey is BQBJSBRTERDYEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-13(14-7-10-5-6-21(19,20)9-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-4,10H,5-9H2,(H,14,18)/t10-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide?
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide has a molecular weight of 308.36 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide is sourced from PubChem (CID 94006761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).