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

C19H16N4O5S — CID 29130894

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1OCc1nn2c(COc3ccc4c(c3)OCO4)nnc2s1
InChIInChI=1S/C19H16N4O5S/c1-24-13-4-2-3-5-14(13)26-10-18-22-23-17(20-21-19(23)29-18)9-25-12-6-7-15-16(8-12)28-11-27-15/h2-8H,9-11H2,1H3
InChIKeyHRHLEABZVONBJP-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.08
Rot. Bonds7

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

3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 29130894) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID29130894
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1OCc1nn2c(COc3ccc4c(c3)OCO4)nnc2s1
InChIInChI=1S/C19H16N4O5S/c1-24-13-4-2-3-5-14(13)26-10-18-22-23-17(20-21-19(23)29-18)9-25-12-6-7-15-16(8-12)28-11-27-15/h2-8H,9-11H2,1H3
InChIKeyHRHLEABZVONBJP-UHFFFAOYSA-N
XLogP3.08
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 29130894) is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1OCc1nn2c(COc3ccc4c(c3)OCO4)nnc2s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HRHLEABZVONBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-24-13-4-2-3-5-14(13)26-10-18-22-23-17(20-21-19(23)29-18)9-25-12-6-7-15-16(8-12)28-11-27-15/h2-8H,9-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 412.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 29130894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).