3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H21N7S — CID 47001174

About 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 47001174) has the molecular formula C23H21N7S and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 47001174
• Molecular Formula: C23H21N7S
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.16
• IUPAC Name: 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: c1ccc(N2CCN(Cc3nnc4sc(-c5ccc6ccccc6n5)nn34)CC2)cc1
• InChI: InChI=1S/C23H21N7S/c1-2-7-18(8-3-1)29-14-12-28(13-15-29)16-21-25-26-23-30(21)27-22(31-23)20-11-10-17-6-4-5-9-19(17)24-20/h1-11H,12-16H2
• InChIKey: YRCFPEUFGLZPSL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 62.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 47001174) is 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(N2CCN(Cc3nnc4sc(-c5ccc6ccccc6n5)nn34)CC2)cc1.

What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is YRCFPEUFGLZPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7S/c1-2-7-18(8-3-1)29-14-12-28(13-15-29)16-21-25-26-23-30(21)27-22(31-23)20-11-10-17-6-4-5-9-19(17)24-20/h1-11H,12-16H2.

What are the key properties of 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 427.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 47001174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).