N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide

C13H12N4O4S — CID 6498500

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1cn[nH]n1)OCO2
InChIInChI=1S/C13H12N4O4S/c1-7(18)8-2-10-11(21-6-20-10)3-9(8)15-12(19)5-22-13-4-14-17-16-13/h2-4H,5-6H2,1H3,(H,15,19)(H,14,16,17)
InChIKeyVOUPDEKRALIEOH-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.47
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 6498500) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID6498500
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1cn[nH]n1)OCO2
InChIInChI=1S/C13H12N4O4S/c1-7(18)8-2-10-11(21-6-20-10)3-9(8)15-12(19)5-22-13-4-14-17-16-13/h2-4H,5-6H2,1H3,(H,15,19)(H,14,16,17)
InChIKeyVOUPDEKRALIEOH-UHFFFAOYSA-N
XLogP1.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7557553
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7845648
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 29407449
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130905
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 31647723
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296684
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 6498500) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1cn[nH]n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is VOUPDEKRALIEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-7(18)8-2-10-11(21-6-20-10)3-9(8)15-12(19)5-22-13-4-14-17-16-13/h2-4H,5-6H2,1H3,(H,15,19)(H,14,16,17).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 320.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 6498500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).