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

C19H16N4O2S — CID 2975426

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C19H16N4O2S/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)26-17)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2
InChIKeyGAQRALDWRVQHTN-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.48
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2975426) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2975426
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIInChI=1S/C19H16N4O2S/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)26-17)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2
InChIKeyGAQRALDWRVQHTN-UHFFFAOYSA-N
XLogP3.48
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.48
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-(2-phenylethyl)-[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-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2975426) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[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-(2-phenylethyl)-[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-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GAQRALDWRVQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)26-17)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 364.43 g/mol, XLogP of 3.48, 4 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-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2975426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).