6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H21N5O2S — CID 134692802

IUPAC6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)cc1OC
InChIInChI=1S/C17H21N5O2S/c1-21-8-4-5-12(10-21)15-18-19-17-22(15)20-16(25-17)11-6-7-13(23-2)14(9-11)24-3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyJYOFNLRHKQPCHB-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.68
Rot. Bonds4

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

6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692802) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692802
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)cc1OC
InChIInChI=1S/C17H21N5O2S/c1-21-8-4-5-12(10-21)15-18-19-17-22(15)20-16(25-17)11-6-7-13(23-2)14(9-11)24-3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyJYOFNLRHKQPCHB-UHFFFAOYSA-N
XLogP2.68
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692819
3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171140808
4-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 44615595
3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239858
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
6-(3,4-diethoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953326
6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3333072
3-(1-methylsulfonylpiperidin-3-yl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953395
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048308
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methyl-1,2-oxazole
CID 71707625

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692802) is 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JYOFNLRHKQPCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-21-8-4-5-12(10-21)15-18-19-17-22(15)20-16(25-17)11-6-7-13(23-2)14(9-11)24-3/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 359.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).