6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H12N4O3S — CID 3159429

IUPAC6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)OCC(c1nnc3sc(-c4cc5ccccc5o4)nn13)O2
InChIInChI=1S/C19H12N4O3S/c1-2-6-12-11(5-1)9-15(25-12)18-22-23-17(20-21-19(23)27-18)16-10-24-13-7-3-4-8-14(13)26-16/h1-9,16H,10H2
InChIKeyTWKBKVCJMYBZGY-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.11
Rot. Bonds2

About 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3159429) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3159429
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC Name6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)OCC(c1nnc3sc(-c4cc5ccccc5o4)nn13)O2
InChIInChI=1S/C19H12N4O3S/c1-2-6-12-11(5-1)9-15(25-12)18-22-23-17(20-21-19(23)27-18)16-10-24-13-7-3-4-8-14(13)26-16/h1-9,16H,10H2
InChIKeyTWKBKVCJMYBZGY-UHFFFAOYSA-N
XLogP4.11
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3159429) is 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)OCC(c1nnc3sc(-c4cc5ccccc5o4)nn13)O2.
What is the InChIKey of 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is TWKBKVCJMYBZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S/c1-2-6-12-11(5-1)9-15(25-12)18-22-23-17(20-21-19(23)27-18)16-10-24-13-7-3-4-8-14(13)26-16/h1-9,16H,10H2.
What are the key properties of 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3159429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).