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

C17H21N5O3S2 — CID 131953324

IUPAC6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)c1
InChIInChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-5-13(11-14)16-20-22-15(18-19-17(22)26-16)12-7-9-21(10-8-12)27(2,23)24/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyXFGDOMPLGDYPTO-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.39
Rot. Bonds5

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

6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 131953324) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID131953324
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Name6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)c1
InChIInChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-5-13(11-14)16-20-22-15(18-19-17(22)26-16)12-7-9-21(10-8-12)27(2,23)24/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyXFGDOMPLGDYPTO-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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Related Compounds

6-(4-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953325
6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953326
3-(1-methylsulfonylpiperidin-3-yl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953395
6-(3-ethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663031
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048308
6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953386
2-(3-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-amine
CID 82484613
1-[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]ethanone
CID 82437284
6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 934396
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989968
N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 56593190

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 131953324) is 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XFGDOMPLGDYPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-3-25-14-6-4-5-13(11-14)16-20-22-15(18-19-17(22)26-16)12-7-9-21(10-8-12)27(2,23)24/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of 6-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-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-(3-ethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 131953324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).