3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C25H17N5S — CID 18824104

IUPAC3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C25H17N5S/c1-3-9-17(10-4-1)15-23-27-28-25-30(23)29-24(31-25)20-16-22(18-11-5-2-6-12-18)26-21-14-8-7-13-19(20)21/h1-14,16H,15H2
InChIKeyIHUJENXSVWHGMU-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.66
Rot. Bonds4

About 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18824104) has the molecular formula C25H17N5S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18824104
Molecular FormulaC25H17N5S
Molecular Weight419.51 g/mol
Exact Mass419.12
IUPAC Name3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C25H17N5S/c1-3-9-17(10-4-1)15-23-27-28-25-30(23)29-24(31-25)20-16-22(18-11-5-2-6-12-18)26-21-14-8-7-13-19(20)21/h1-14,16H,15H2
InChIKeyIHUJENXSVWHGMU-UHFFFAOYSA-N
XLogP5.66
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18824104) is 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nnc3sc(-c4cc(-c5ccccc5)nc5ccccc45)nn23)cc1.
What is the InChIKey of 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IHUJENXSVWHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5S/c1-3-9-17(10-4-1)15-23-27-28-25-30(23)29-24(31-25)20-16-22(18-11-5-2-6-12-18)26-21-14-8-7-13-19(20)21/h1-14,16H,15H2.
What are the key properties of 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 419.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18824104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).