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

C21H24N4OS — CID 75539182

IUPAC3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1
InChIInChI=1S/C21H24N4OS/c1-2-26-17-6-4-3-5-16(17)18-24-25-19(22-23-20(25)27-18)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3
InChIKeyFKPIOCSYHNVJHX-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.72
Rot. Bonds4

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

3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 75539182) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID75539182
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1
InChIInChI=1S/C21H24N4OS/c1-2-26-17-6-4-3-5-16(17)18-24-25-19(22-23-20(25)27-18)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3
InChIKeyFKPIOCSYHNVJHX-UHFFFAOYSA-N
XLogP4.72
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 75539182) is 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccccc1-c1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1.
What is the InChIKey of 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FKPIOCSYHNVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-26-17-6-4-3-5-16(17)18-24-25-19(22-23-20(25)27-18)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 380.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 75539182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).