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

C26H26N4S — CID 75539192

IUPAC3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(C(c2ccccc2)c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C26H26N4S/c1-3-7-20(8-4-1)22(21-9-5-2-6-10-21)23-29-30-24(27-28-25(30)31-23)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-10,17-19,22H,11-16H2
InChIKeyARPJFPYAJQLFAI-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.83
Rot. Bonds4

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

3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 75539192) has the molecular formula C26H26N4S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID75539192
Molecular FormulaC26H26N4S
Molecular Weight426.59 g/mol
Exact Mass426.19
IUPAC Name3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(C(c2ccccc2)c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C26H26N4S/c1-3-7-20(8-4-1)22(21-9-5-2-6-10-21)23-29-30-24(27-28-25(30)31-23)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-10,17-19,22H,11-16H2
InChIKeyARPJFPYAJQLFAI-UHFFFAOYSA-N
XLogP5.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 75539192) is 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(C(c2ccccc2)c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1.
What is the InChIKey of 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ARPJFPYAJQLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4S/c1-3-7-20(8-4-1)22(21-9-5-2-6-10-21)23-29-30-24(27-28-25(30)31-23)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-10,17-19,22H,11-16H2.
What are the key properties of 3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-adamantyl)-6-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 426.59 g/mol, XLogP of 5.83, 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-benzhydryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 75539192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).