2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H20N6O4S — CID 135810785

IUPAC2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)(C)c1nn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2[nH]c1=O
InChIInChI=1S/C18H20N6O4S/c1-18(2,3)14-15(26)20-16-21-22-17(24(16)23-14)29-9-13(25)19-10-4-5-11-12(8-10)28-7-6-27-11/h4-5,8H,6-7,9H2,1-3H3,(H,19,25)(H,20,21,26)
InChIKeyDYWVDLGBYBSGCG-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.61
Rot. Bonds4

About 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 135810785) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID135810785
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC(C)(C)c1nn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2[nH]c1=O
InChIInChI=1S/C18H20N6O4S/c1-18(2,3)14-15(26)20-16-21-22-17(24(16)23-14)29-9-13(25)19-10-4-5-11-12(8-10)28-7-6-27-11/h4-5,8H,6-7,9H2,1-3H3,(H,19,25)(H,20,21,26)
InChIKeyDYWVDLGBYBSGCG-UHFFFAOYSA-N
XLogP1.61
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 43981270
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859644
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136516
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806274
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 135810785) is 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CC(C)(C)c1nn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2[nH]c1=O.
What is the InChIKey of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is DYWVDLGBYBSGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-18(2,3)14-15(26)20-16-21-22-17(24(16)23-14)29-9-13(25)19-10-4-5-11-12(8-10)28-7-6-27-11/h4-5,8H,6-7,9H2,1-3H3,(H,19,25)(H,20,21,26).
What are the key properties of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 416.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 135810785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).