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

C14H21N5S2 — CID 114353633

IUPAC3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC1CCC(c2nnc3sc(CC4CSCCN4)nn23)CC1
InChIInChI=1S/C14H21N5S2/c1-2-4-10(5-3-1)13-16-17-14-19(13)18-12(21-14)8-11-9-20-7-6-15-11/h10-11,15H,1-9H2
InChIKeyPARDRVAHVDYNJO-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.48
Rot. Bonds3

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

3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353633) has the molecular formula C14H21N5S2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353633
Molecular FormulaC14H21N5S2
Molecular Weight323.49 g/mol
Exact Mass323.12
IUPAC Name3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC1CCC(c2nnc3sc(CC4CSCCN4)nn23)CC1
InChIInChI=1S/C14H21N5S2/c1-2-4-10(5-3-1)13-16-17-14-19(13)18-12(21-14)8-11-9-20-7-6-15-11/h10-11,15H,1-9H2
InChIKeyPARDRVAHVDYNJO-UHFFFAOYSA-N
XLogP2.48
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353633) is 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C1CCC(c2nnc3sc(CC4CSCCN4)nn23)CC1.
What is the InChIKey of 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PARDRVAHVDYNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S2/c1-2-4-10(5-3-1)13-16-17-14-19(13)18-12(21-14)8-11-9-20-7-6-15-11/h10-11,15H,1-9H2.
What are the key properties of 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 323.49 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(thiomorpholin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).