4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one

C29H26F3N7O3 — CID 11649936

About 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 11649936) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one
• PubChem CID: 11649936
• Molecular Formula: C29H26F3N7O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one
• SMILES: CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H26F3N7O3/c1-36(15-29(42,16-37-18-33-17-34-37)25-11-8-23(31)12-26(25)32)13-20-2-9-24(10-3-20)38-19-35-39(28(38)41)14-27(40)21-4-6-22(30)7-5-21/h2-12,17-19,42H,13-16H2,1H3
• InChIKey: KABXSDXINAJSBE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 111.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one (CID 11649936) is 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one is CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is KABXSDXINAJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-36(15-29(42,16-37-18-33-17-34-37)25-11-8-23(31)12-26(25)32)13-20-2-9-24(10-3-20)38-19-35-39(28(38)41)14-27(40)21-4-6-22(30)7-5-21/h2-12,17-19,42H,13-16H2,1H3.

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

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 577.57 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11649936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).