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

C12H10N4O3S — CID 29136868

IUPAC6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(COc3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C12H10N4O3S/c1-7-13-14-12-16(7)15-11(20-12)5-17-8-2-3-9-10(4-8)19-6-18-9/h2-4H,5-6H2,1H3
InChIKeyUHIVGPHNZMEJOV-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.80
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 29136868) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID29136868
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(COc3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C12H10N4O3S/c1-7-13-14-12-16(7)15-11(20-12)5-17-8-2-3-9-10(4-8)19-6-18-9/h2-4H,5-6H2,1H3
InChIKeyUHIVGPHNZMEJOV-UHFFFAOYSA-N
XLogP1.80
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 29136868) is 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(COc3ccc4c(c3)OCO4)nn12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UHIVGPHNZMEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-7-13-14-12-16(7)15-11(20-12)5-17-8-2-3-9-10(4-8)19-6-18-9/h2-4H,5-6H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 290.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yloxymethyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 29136868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).