2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one

C27H32F2N8O2 — CID 56930763

About 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one

2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 56930763) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
• PubChem CID: 56930763
• Molecular Formula: C27H32F2N8O2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
• SMILES: Cc1ccc(-n2cnn(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c2=O)cc1
• InChI: InChI=1S/C27H32F2N8O2/c1-21-3-6-23(7-4-21)36-20-32-37(26(36)38)10-2-9-33-11-13-34(14-12-33)16-27(39,17-35-19-30-18-31-35)24-8-5-22(28)15-25(24)29/h3-8,15,18-20,39H,2,9-14,16-17H2,1H3
• InChIKey: AKLYWHVGRUOBQF-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 56930763) is 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2cnn(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c2=O)cc1.

What is the InChIKey of 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?

The InChIKey is AKLYWHVGRUOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O2/c1-21-3-6-23(7-4-21)36-20-32-37(26(36)38)10-2-9-33-11-13-34(14-12-33)16-27(39,17-35-19-30-18-31-35)24-8-5-22(28)15-25(24)29/h3-8,15,18-20,39H,2,9-14,16-17H2,1H3.

What are the key properties of 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one?

2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 538.60 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56930763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).