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

C18H13FN4O4S — CID 29134602

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1
InChIInChI=1S/C18H13FN4O4S/c19-11-1-3-12(4-2-11)25-9-17-22-23-16(20-21-18(23)28-17)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2
InChIKeyGBPWWIKPWNOGSW-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.21
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 29134602) has the molecular formula C18H13FN4O4S and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID29134602
Molecular FormulaC18H13FN4O4S
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1
InChIInChI=1S/C18H13FN4O4S/c19-11-1-3-12(4-2-11)25-9-17-22-23-16(20-21-18(23)28-17)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2
InChIKeyGBPWWIKPWNOGSW-UHFFFAOYSA-N
XLogP3.21
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 29134602) is 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)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-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(OCc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GBPWWIKPWNOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4S/c19-11-1-3-12(4-2-11)25-9-17-22-23-16(20-21-18(23)28-17)8-24-13-5-6-14-15(7-13)27-10-26-14/h1-7H,8-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 400.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 29134602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).