6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C22H13Cl3N4S — CID 24874105

About 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 24874105) has the molecular formula C22H13Cl3N4S and a molecular weight of 471.80 g/mol. Its IUPAC name is 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 24874105
• Molecular Formula: C22H13Cl3N4S
• Molecular Weight: 471.80 g/mol
• Exact Mass: 469.99
• IUPAC Name: 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: Clc1cc(Cl)c(Cl)c(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)c1
• InChI: InChI=1S/C22H13Cl3N4S/c23-16-10-17(20(25)18(24)11-16)21-26-27-22-29(21)28-19(12-30-22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2
• InChIKey: IIOJAROOMVROAB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The IUPAC name of 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 24874105) is 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

What is the SMILES notation for 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The canonical SMILES for 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1cc(Cl)c(Cl)c(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)c1.

What is the InChIKey of 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The InChIKey is IIOJAROOMVROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3N4S/c23-16-10-17(20(25)18(24)11-16)21-26-27-22-29(21)28-19(12-30-22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2.

What are the key properties of 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 471.80 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenylphenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 24874105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).