N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

C16H13N5O4S — CID 18130905

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ncccn3n1)OCO2
InChIInChI=1S/C16H13N5O4S/c1-9(22)10-5-12-13(25-8-24-12)6-11(10)18-14(23)7-26-16-19-15-17-3-2-4-21(15)20-16/h2-6H,7-8H2,1H3,(H,18,23)
InChIKeyMNIORPOFESRLSD-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.79
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 18130905) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID18130905
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ncccn3n1)OCO2
InChIInChI=1S/C16H13N5O4S/c1-9(22)10-5-12-13(25-8-24-12)6-11(10)18-14(23)7-26-16-19-15-17-3-2-4-21(15)20-16/h2-6H,7-8H2,1H3,(H,18,23)
InChIKeyMNIORPOFESRLSD-UHFFFAOYSA-N
XLogP1.79
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130890
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 46672655
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6498500
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 29407449
N-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351214
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-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 31647723
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351979
N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130886
N-[2-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196904

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 18130905) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ncccn3n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is MNIORPOFESRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-9(22)10-5-12-13(25-8-24-12)6-11(10)18-14(23)7-26-16-19-15-17-3-2-4-21(15)20-16/h2-6H,7-8H2,1H3,(H,18,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 371.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 18130905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).