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

C17H12N4O2S — CID 972291

IUPAC6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H12N4O2S/c1-2-4-11(5-3-1)8-15-18-19-17-21(15)20-16(24-17)12-6-7-13-14(9-12)23-10-22-13/h1-7,9H,8,10H2
InChIKeyWZGKYBPDQNIVHB-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.17
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 972291) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID972291
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H12N4O2S/c1-2-4-11(5-3-1)8-15-18-19-17-21(15)20-16(24-17)12-6-7-13-14(9-12)23-10-22-13/h1-7,9H,8,10H2
InChIKeyWZGKYBPDQNIVHB-UHFFFAOYSA-N
XLogP3.17
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.17
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-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 972291) is 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WZGKYBPDQNIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-2-4-11(5-3-1)8-15-18-19-17-21(15)20-16(24-17)12-6-7-13-14(9-12)23-10-22-13/h1-7,9H,8,10H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-benzodioxol-5-yl)-3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.38 g/mol, XLogP of 3.17, 3 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-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 972291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).