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

C19H14N4O2S — CID 2974223

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=Cc1nn2c(C3COc4ccccc4O3)nnc2s1)c1ccccc1
InChIInChI=1S/C19H14N4O2S/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/h1-11,16H,12H2
InChIKeySWYUANHGYQIPCA-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.87
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2974223) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[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-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2974223
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=Cc1nn2c(C3COc4ccccc4O3)nnc2s1)c1ccccc1
InChIInChI=1S/C19H14N4O2S/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/h1-11,16H,12H2
InChIKeySWYUANHGYQIPCA-UHFFFAOYSA-N
XLogP3.87
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973269
6-benzyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1250213
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840491
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848755
6-(2-chlorophenyl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031585
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7219641
6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4891332
6-[(4-bromophenoxy)methyl]-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234065
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159424
3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-methyl-1,2-oxazole
CID 42536282
6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159429

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[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-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2974223) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[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-phenylethenyl)-[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-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C(=Cc1nn2c(C3COc4ccccc4O3)nnc2s1)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SWYUANHGYQIPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/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/h1-11,16H,12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.41 g/mol, XLogP of 3.87, 3 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-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2974223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).