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

C16H18N4OS — CID 663793

IUPAC3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C16H18N4OS/c1-3-7-12(8-4-1)15-17-18-16-20(15)19-14(22-16)11-21-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeyXSDPCCRMXOGBLD-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.81
Rot. Bonds4

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

3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663793) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663793
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C16H18N4OS/c1-3-7-12(8-4-1)15-17-18-16-20(15)19-14(22-16)11-21-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeyXSDPCCRMXOGBLD-UHFFFAOYSA-N
XLogP3.81
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663793) is 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1.
What is the InChIKey of 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XSDPCCRMXOGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-7-12(8-4-1)15-17-18-16-20(15)19-14(22-16)11-21-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2.
What are the key properties of 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).