3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H22N4O3S — CID 664484

IUPAC3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(C4CCCCC4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyPPCZTEJETAEAMX-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.93
Rot. Bonds5

About 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 664484) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID664484
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(C4CCCCC4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyPPCZTEJETAEAMX-UHFFFAOYSA-N
XLogP3.93
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[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-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 664484) is 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(C4CCCCC4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PPCZTEJETAEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 374.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 664484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).