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

C15H10N4O2S2 — CID 2973848

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIInChI=1S/C15H10N4O2S2/c1-2-5-10-9(4-1)20-8-11(21-10)13-16-17-15-19(13)18-14(23-15)12-6-3-7-22-12/h1-7,11H,8H2
InChIKeyVAAPDGVOQIGZBE-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.43
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2973848) has the molecular formula C15H10N4O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2973848
Molecular FormulaC15H10N4O2S2
Molecular Weight342.41 g/mol
Exact Mass342.02
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIInChI=1S/C15H10N4O2S2/c1-2-5-10-9(4-1)20-8-11(21-10)13-16-17-15-19(13)18-14(23-15)12-6-3-7-22-12/h1-7,11H,8H2
InChIKeyVAAPDGVOQIGZBE-UHFFFAOYSA-N
XLogP3.43
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2973848) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VAAPDGVOQIGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S2/c1-2-5-10-9(4-1)20-8-11(21-10)13-16-17-15-19(13)18-14(23-15)12-6-3-7-22-12/h1-7,11H,8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2973848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).