3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C31H22BrN5OS — CID 18871225

About 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871225) has the molecular formula C31H22BrN5OS and a molecular weight of 592.52 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 18871225
• Molecular Formula: C31H22BrN5OS
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.07
• IUPAC Name: 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CC(C)c1ccc(-c2ccc(-c3cc(-c4nn5c(-c6ccc(Br)cc6)nnc5s4)c4ccccc4n3)o2)cc1
• InChI: InChI=1S/C31H22BrN5OS/c1-18(2)19-7-9-20(10-8-19)27-15-16-28(38-27)26-17-24(23-5-3-4-6-25(23)33-26)30-36-37-29(34-35-31(37)39-30)21-11-13-22(32)14-12-21/h3-18H,1-2H3
• InChIKey: UATXZOUZDFILNA-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 69.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871225) is 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1ccc(-c2ccc(-c3cc(-c4nn5c(-c6ccc(Br)cc6)nnc5s4)c4ccccc4n3)o2)cc1.

What is the InChIKey of 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is UATXZOUZDFILNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrN5OS/c1-18(2)19-7-9-20(10-8-19)27-15-16-28(38-27)26-17-24(23-5-3-4-6-25(23)33-26)30-36-37-29(34-35-31(37)39-30)21-11-13-22(32)14-12-21/h3-18H,1-2H3.

What are the key properties of 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 592.52 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-6-[2-[5-(4-propan-2-ylphenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).