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

C18H14N4O2S — CID 666467

IUPAC6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C18H14N4O2S/c1-11-6-8-12(9-7-11)16-19-20-18-22(16)21-17(25-18)15-10-23-13-4-2-3-5-14(13)24-15/h2-9,15H,10H2,1H3
InChIKeyZCTBPADECTYBBN-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.67
Rot. Bonds2

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

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666467) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666467
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C18H14N4O2S/c1-11-6-8-12(9-7-11)16-19-20-18-22(16)21-17(25-18)15-10-23-13-4-2-3-5-14(13)24-15/h2-9,15H,10H2,1H3
InChIKeyZCTBPADECTYBBN-UHFFFAOYSA-N
XLogP3.67
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666467) is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZCTBPADECTYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-11-6-8-12(9-7-11)16-19-20-18-22(16)21-17(25-18)15-10-23-13-4-2-3-5-14(13)24-15/h2-9,15H,10H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).