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

C18H14N4O3S — CID 667323

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C18H14N4O3S/c1-23-12-7-3-2-6-11(12)17-21-22-16(19-20-18(22)26-17)15-10-24-13-8-4-5-9-14(13)25-15/h2-9,15H,10H2,1H3
InChIKeyAQJBQNUUTXOYGL-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.37
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 667323) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[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-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID667323
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C18H14N4O3S/c1-23-12-7-3-2-6-11(12)17-21-22-16(19-20-18(22)26-17)15-10-24-13-8-4-5-9-14(13)25-15/h2-9,15H,10H2,1H3
InChIKeyAQJBQNUUTXOYGL-UHFFFAOYSA-N
XLogP3.37
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[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-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 667323) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[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-methoxyphenyl)-[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-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AQJBQNUUTXOYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-23-12-7-3-2-6-11(12)17-21-22-16(19-20-18(22)26-17)15-10-24-13-8-4-5-9-14(13)25-15/h2-9,15H,10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 366.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 667323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).