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

C17H20N4O2S — CID 662408

IUPAC3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIInChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
InChIKeyVRVMAUYZMWAGEO-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.92
Rot. Bonds4

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

3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662408) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662408
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIInChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
InChIKeyVRVMAUYZMWAGEO-UHFFFAOYSA-N
XLogP3.92
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662408) is 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC.
What is the InChIKey of 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VRVMAUYZMWAGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).