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

C18H14N4O2S — CID 2973558

IUPAC6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C18H14N4O2S/c1-2-6-12(7-3-1)10-16-21-22-17(19-20-18(22)25-16)15-11-23-13-8-4-5-9-14(13)24-15/h1-9,15H,10-11H2
InChIKeyAZNGYUYOTANWBJ-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.29
Rot. Bonds3

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

6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2973558) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2973558
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C18H14N4O2S/c1-2-6-12(7-3-1)10-16-21-22-17(19-20-18(22)25-16)15-11-23-13-8-4-5-9-14(13)24-15/h1-9,15H,10-11H2
InChIKeyAZNGYUYOTANWBJ-UHFFFAOYSA-N
XLogP3.29
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-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-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2973558) is 6-benzyl-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-benzyl-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-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AZNGYUYOTANWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-2-6-12(7-3-1)10-16-21-22-17(19-20-18(22)25-16)15-11-23-13-8-4-5-9-14(13)24-15/h1-9,15H,10-11H2.
What are the key properties of 6-benzyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-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 350.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-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 2973558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).