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

C29H26ClF3N8O2 — CID 10304372

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

4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one (PubChem CID 10304372) has the molecular formula C29H26ClF3N8O2 and a molecular weight of 611.03 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one
• PubChem CID: 10304372
• Molecular Formula: C29H26ClF3N8O2
• Molecular Weight: 611.03 g/mol
• Exact Mass: 610.18
• IUPAC Name: 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(-c2ccc(N3CCN(c4ccc(F)c(Cl)c4)CC3)cc2)cnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H26ClF3N8O2/c30-25-14-23(6-8-26(25)32)38-11-9-37(10-12-38)21-2-4-22(5-3-21)40-19-36-41(28(40)42)16-29(43,15-39-18-34-17-35-39)24-7-1-20(31)13-27(24)33/h1-8,13-14,17-19,43H,9-12,15-16H2
• InChIKey: FUQIJRKLHQLTBQ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.03
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one (CID 10304372) is 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCN(c4ccc(F)c(Cl)c4)CC3)cc2)cnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is FUQIJRKLHQLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N8O2/c30-25-14-23(6-8-26(25)32)38-11-9-37(10-12-38)21-2-4-22(5-3-21)40-19-36-41(28(40)42)16-29(43,15-39-18-34-17-35-39)24-7-1-20(31)13-27(24)33/h1-8,13-14,17-19,43H,9-12,15-16H2.

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

4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one has a molecular weight of 611.03 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).