6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H9ClN4O2S — CID 3163897

IUPAC6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C16H9ClN4O2S/c17-11-4-1-9(2-5-11)14-18-19-16-21(14)20-15(24-16)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2
InChIKeyLBXGAEMFPTUXKC-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.90
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3163897) has the molecular formula C16H9ClN4O2S and a molecular weight of 356.79 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3163897
Molecular FormulaC16H9ClN4O2S
Molecular Weight356.79 g/mol
Exact Mass356.01
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C16H9ClN4O2S/c17-11-4-1-9(2-5-11)14-18-19-16-21(14)20-15(24-16)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2
InChIKeyLBXGAEMFPTUXKC-UHFFFAOYSA-N
XLogP3.90
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3163897) is 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LBXGAEMFPTUXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O2S/c17-11-4-1-9(2-5-11)14-18-19-16-21(14)20-15(24-16)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 356.79 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3163897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).