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

C19H19FN4S — CID 46192364

IUPAC6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1
InChIInChI=1S/C19H19FN4S/c20-15-3-1-14(2-4-15)16-21-22-18-24(16)23-17(25-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2
InChIKeyCRKCORNBLFDSOD-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds2

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

6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46192364) has the molecular formula C19H19FN4S and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46192364
Molecular FormulaC19H19FN4S
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC Name6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1
InChIInChI=1S/C19H19FN4S/c20-15-3-1-14(2-4-15)16-21-22-18-24(16)23-17(25-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2
InChIKeyCRKCORNBLFDSOD-UHFFFAOYSA-N
XLogP4.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46192364) is 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(-c2nnc3sc(C45CC6CC(CC(C6)C4)C5)nn23)cc1.
What is the InChIKey of 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CRKCORNBLFDSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S/c20-15-3-1-14(2-4-15)16-21-22-18-24(16)23-17(25-18)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2.
What are the key properties of 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.45 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46192364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).