4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline

C19H17N5O2S — CID 4895943

IUPAC4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C19H17N5O2S/c1-23(2)13-9-7-12(8-10-13)17-20-21-19-24(17)22-18(27-19)16-11-25-14-5-3-4-6-15(14)26-16/h3-10,16H,11H2,1-2H3
InChIKeyZKLQTKNIGIOUGU-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.43
Rot. Bonds3

About 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline

4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline (PubChem CID 4895943) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
PubChem CID4895943
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C19H17N5O2S/c1-23(2)13-9-7-12(8-10-13)17-20-21-19-24(17)22-18(27-19)16-11-25-14-5-3-4-6-15(14)26-16/h3-10,16H,11H2,1-2H3
InChIKeyZKLQTKNIGIOUGU-UHFFFAOYSA-N
XLogP3.43
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 663191
N,N-diethyl-4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 662393
6-(2,3-Dihydro-1,4-benzodioxin-2-yl)-3-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666467
6-(2,3-Dihydro-1,4-benzodioxin-2-yl)-3-(4-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666944
3-(2,3-Dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667323
3-(2,3-Dihydro-1,4-benzodioxin-3-yl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667351
3-Benzyl-6-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2960265
6-[(2-Ethoxyphenoxy)methyl]-3-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989979
3-(2-Chlorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2959010
3-(2,3-Dihydro-1,4-benzodioxin-2-yl)-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2972990
6-Benzyl-3-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2973558
3-(2,3-Dihydro-1,4-benzodioxin-2-yl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2975426

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline (CID 4895943) is 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1.
What is the InChIKey of 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The InChIKey is ZKLQTKNIGIOUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-23(2)13-9-7-12(8-10-13)17-20-21-19-24(17)22-18(27-19)16-11-25-14-5-3-4-6-15(14)26-16/h3-10,16H,11H2,1-2H3.
What are the key properties of 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline has a molecular weight of 379.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 4895943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).