6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H14Cl2FN5S — CID 11518207

About 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11518207) has the molecular formula C21H14Cl2FN5S and a molecular weight of 458.35 g/mol. Its IUPAC name is 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 11518207
• Molecular Formula: C21H14Cl2FN5S
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.03
• IUPAC Name: 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CCCc1nnc2sc(-c3cc(-c4cc(F)c(Cl)cc4Cl)nc4ccccc34)nn12
• InChI: InChI=1S/C21H14Cl2FN5S/c1-2-5-19-26-27-21-29(19)28-20(30-21)12-9-18(25-17-7-4-3-6-11(12)17)13-8-16(24)15(23)10-14(13)22/h3-4,6-10H,2,5H2,1H3
• InChIKey: RLZTXZLILIVKHU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 55.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	6.47
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-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11518207) is 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(-c3cc(-c4cc(F)c(Cl)cc4Cl)nc4ccccc34)nn12.

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

The InChIKey is RLZTXZLILIVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5S/c1-2-5-19-26-27-21-29(19)28-20(30-21)12-9-18(25-17-7-4-3-6-11(12)17)13-8-16(24)15(23)10-14(13)22/h3-4,6-10H,2,5H2,1H3.

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

6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 458.35 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11518207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).