3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11Cl2FN4OS — CID 24744615

About 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 24744615) has the molecular formula C17H11Cl2FN4OS and a molecular weight of 409.27 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 24744615
• Molecular Formula: C17H11Cl2FN4OS
• Molecular Weight: 409.27 g/mol
• Exact Mass: 408.00
• IUPAC Name: 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1ccc(OCc2nn3c(-c4cc(F)c(Cl)cc4Cl)nnc3s2)cc1
• InChI: InChI=1S/C17H11Cl2FN4OS/c1-9-2-4-10(5-3-9)25-8-15-23-24-16(21-22-17(24)26-15)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3
• InChIKey: QVXMVBJRJBVDGF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.27
LogP ≤ 5	5.19
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 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 24744615) is 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nn3c(-c4cc(F)c(Cl)cc4Cl)nnc3s2)cc1.

What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is QVXMVBJRJBVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4OS/c1-9-2-4-10(5-3-9)25-8-15-23-24-16(21-22-17(24)26-15)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3.

What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 409.27 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichloro-5-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 24744615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).