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

C18H22N4O3S — CID 662261

IUPAC6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)16-19-20-18-22(16)21-17(26-18)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyZZTWZBDVRVOFDA-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.93
Rot. Bonds5

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

6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662261) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662261
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)16-19-20-18-22(16)21-17(26-18)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyZZTWZBDVRVOFDA-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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662261) is 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC.
What is the InChIKey of 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZZTWZBDVRVOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)16-19-20-18-22(16)21-17(26-18)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-cyclohexyl-3-(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 6-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).