6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H8Cl3N5S — CID 24874104

About 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 24874104) has the molecular formula C18H8Cl3N5S and a molecular weight of 432.72 g/mol. Its IUPAC name is 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 24874104
• Molecular Formula: C18H8Cl3N5S
• Molecular Weight: 432.72 g/mol
• Exact Mass: 430.96
• IUPAC Name: 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4cccc5cnccc45)nn23)c1
• InChI: InChI=1S/C18H8Cl3N5S/c19-10-6-13(15(21)14(20)7-10)16-23-24-18-26(16)25-17(27-18)12-3-1-2-9-8-22-5-4-11(9)12/h1-8H
• InChIKey: UIWZJRUDROHQGX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 55.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 24874104) is 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4cccc5cnccc45)nn23)c1.

What is the InChIKey of 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is UIWZJRUDROHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3N5S/c19-10-6-13(15(21)14(20)7-10)16-23-24-18-26(16)25-17(27-18)12-3-1-2-9-8-22-5-4-11(9)12/h1-8H.

What are the key properties of 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 432.72 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isoquinolin-5-yl-3-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 24874104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).