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

C17H12N4O2S — CID 2972990

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C17H12N4O2S/c1-2-6-11(7-3-1)16-20-21-15(18-19-17(21)24-16)14-10-22-12-8-4-5-9-13(12)23-14/h1-9,14H,10H2
InChIKeyZZEQZVGUTLLZAS-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.37
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2972990) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2972990
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C17H12N4O2S/c1-2-6-11(7-3-1)16-20-21-15(18-19-17(21)24-16)14-10-22-12-8-4-5-9-13(12)23-14/h1-9,14H,10H2
InChIKeyZZEQZVGUTLLZAS-UHFFFAOYSA-N
XLogP3.37
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2972990) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[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-phenyl-[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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZZEQZVGUTLLZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-2-6-11(7-3-1)16-20-21-15(18-19-17(21)24-16)14-10-22-12-8-4-5-9-13(12)23-14/h1-9,14H,10H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2972990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).