3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H16N4S — CID 662246

IUPAC3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C15H16N4S/c1-3-7-11(8-4-1)13-16-17-15-19(13)18-14(20-15)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyCTXJXISVBMNYFP-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.90
Rot. Bonds2

About 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662246) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662246
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C15H16N4S/c1-3-7-11(8-4-1)13-16-17-15-19(13)18-14(20-15)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyCTXJXISVBMNYFP-UHFFFAOYSA-N
XLogP3.90
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662246) is 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1.
What is the InChIKey of 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CTXJXISVBMNYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-3-7-11(8-4-1)13-16-17-15-19(13)18-14(20-15)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 284.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).