6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H21N5O3S2 — CID 131953325

IUPAC6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1
InChIInChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-13(5-7-14)16-20-22-15(18-19-17(22)26-16)12-8-10-21(11-9-12)27(2,23)24/h4-7,12H,3,8-11H2,1-2H3
InChIKeyJDKXWZIGGWEUPZ-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.39
Rot. Bonds5

About 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 131953325) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID131953325
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Name6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1
InChIInChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-13(5-7-14)16-20-22-15(18-19-17(22)26-16)12-8-10-21(11-9-12)27(2,23)24/h4-7,12H,3,8-11H2,1-2H3
InChIKeyJDKXWZIGGWEUPZ-UHFFFAOYSA-N
XLogP2.39
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 131953325) is 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JDKXWZIGGWEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-13(5-7-14)16-20-22-15(18-19-17(22)26-16)12-8-10-21(11-9-12)27(2,23)24/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 407.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 131953325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).