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

C19H19BrN4S — CID 75539171

IUPAC3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C19H19BrN4S/c20-15-3-1-14(2-4-15)16-23-24-17(21-22-18(24)25-16)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2
InChIKeyXHYYPWYQAPBPOW-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.08
Rot. Bonds2

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

3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 75539171) has the molecular formula C19H19BrN4S and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID75539171
Molecular FormulaC19H19BrN4S
Molecular Weight415.36 g/mol
Exact Mass414.05
IUPAC Name3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1
InChIInChI=1S/C19H19BrN4S/c20-15-3-1-14(2-4-15)16-23-24-17(21-22-18(24)25-16)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2
InChIKeyXHYYPWYQAPBPOW-UHFFFAOYSA-N
XLogP5.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.08
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-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 75539171) is 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1.
What is the InChIKey of 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHYYPWYQAPBPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4S/c20-15-3-1-14(2-4-15)16-23-24-17(21-22-18(24)25-16)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 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 415.36 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-6-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 75539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).