6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H16N4O3S — CID 6493885

IUPAC6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1OCc1nn2c(-c3ccoc3C)nnc2s1
InChIInChI=1S/C17H16N4O3S/c1-3-22-13-6-4-5-7-14(13)24-10-15-20-21-16(18-19-17(21)25-15)12-8-9-23-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyYYARPFOIDPKNFJ-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.73
Rot. Bonds6

About 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493885) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493885
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1OCc1nn2c(-c3ccoc3C)nnc2s1
InChIInChI=1S/C17H16N4O3S/c1-3-22-13-6-4-5-7-14(13)24-10-15-20-21-16(18-19-17(21)25-15)12-8-9-23-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyYYARPFOIDPKNFJ-UHFFFAOYSA-N
XLogP3.73
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493885) is 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccccc1OCc1nn2c(-c3ccoc3C)nnc2s1.
What is the InChIKey of 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YYARPFOIDPKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-22-13-6-4-5-7-14(13)24-10-15-20-21-16(18-19-17(21)25-15)12-8-9-23-11(12)2/h4-9H,3,10H2,1-2H3.
What are the key properties of 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 356.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).