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

C17H21N5S — CID 134692819

IUPAC6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)c(C)c1
InChIInChI=1S/C17H21N5S/c1-11-6-7-14(12(2)9-11)16-20-22-15(18-19-17(22)23-16)13-5-4-8-21(3)10-13/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyWBWZXXRWXUNAEU-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.28
Rot. Bonds2

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

6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692819) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692819
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)c(C)c1
InChIInChI=1S/C17H21N5S/c1-11-6-7-14(12(2)9-11)16-20-22-15(18-19-17(22)23-16)13-5-4-8-21(3)10-13/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyWBWZXXRWXUNAEU-UHFFFAOYSA-N
XLogP3.28
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
6-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692802
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
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
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methyl-1,2-oxazole
CID 71707625
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
CID 114356248
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355737
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692819) is 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(C4CCCN(C)C4)nnc3s2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WBWZXXRWXUNAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-11-6-7-14(12(2)9-11)16-20-22-15(18-19-17(22)23-16)13-5-4-8-21(3)10-13/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 327.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).