6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H12N6O2S — CID 43904029

IUPAC6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nnc3sc(C4COc5ccccc5O4)nn23)n[nH]1
InChIInChI=1S/C15H12N6O2S/c1-8-6-9(17-16-8)13-18-19-15-21(13)20-14(24-15)12-7-22-10-4-2-3-5-11(10)23-12/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyHMIWFNTYTOISAP-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.40
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 43904029) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID43904029
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nnc3sc(C4COc5ccccc5O4)nn23)n[nH]1
InChIInChI=1S/C15H12N6O2S/c1-8-6-9(17-16-8)13-18-19-15-21(13)20-14(24-15)12-7-22-10-4-2-3-5-11(10)23-12/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyHMIWFNTYTOISAP-UHFFFAOYSA-N
XLogP2.40
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 43904029) is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nnc3sc(C4COc5ccccc5O4)nn23)n[nH]1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HMIWFNTYTOISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c1-8-6-9(17-16-8)13-18-19-15-21(13)20-14(24-15)12-7-22-10-4-2-3-5-11(10)23-12/h2-6,12H,7H2,1H3,(H,16,17).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 43904029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).