3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H24N4S — CID 75539196

IUPAC3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C21H24N4S/c1-2-4-14(5-3-1)6-7-18-24-25-19(22-23-20(25)26-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h1-5,15-17H,6-13H2
InChIKeyKGAZCQILDBPJRV-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.44
Rot. Bonds4

About 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 75539196) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID75539196
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C21H24N4S/c1-2-4-14(5-3-1)6-7-18-24-25-19(22-23-20(25)26-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h1-5,15-17H,6-13H2
InChIKeyKGAZCQILDBPJRV-UHFFFAOYSA-N
XLogP4.44
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-adamantyl)-6-(2-phenylethyl)-[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-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 75539196) is 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1.
What is the InChIKey of 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KGAZCQILDBPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-2-4-14(5-3-1)6-7-18-24-25-19(22-23-20(25)26-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h1-5,15-17H,6-13H2.
What are the key properties of 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 364.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 75539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).