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

C18H14N4O2S — CID 989942

IUPAC3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C18H14N4O2S/c1-2-4-12(5-3-1)10-16-19-20-18-22(16)21-17(25-18)13-6-7-14-15(11-13)24-9-8-23-14/h1-7,11H,8-10H2
InChIKeyWDJCOQCXMCIUHQ-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.21
Rot. Bonds3

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

3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 989942) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID989942
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C18H14N4O2S/c1-2-4-12(5-3-1)10-16-19-20-18-22(16)21-17(25-18)13-6-7-14-15(11-13)24-9-8-23-14/h1-7,11H,8-10H2
InChIKeyWDJCOQCXMCIUHQ-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 989942) is 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1.
What is the InChIKey of 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WDJCOQCXMCIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-2-4-12(5-3-1)10-16-19-20-18-22(16)21-17(25-18)13-6-7-14-15(11-13)24-9-8-23-14/h1-7,11H,8-10H2.
What are the key properties of 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 989942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).