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

C29H29F2N7O2 — CID 11699566

About 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 11699566) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one
• PubChem CID: 11699566
• Molecular Formula: C29H29F2N7O2
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one
• SMILES: Cc1cccc(Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1
• InChI: InChI=1S/C29H29F2N7O2/c1-21-4-3-5-23(12-21)15-38-28(39)37(20-34-38)25-9-6-22(7-10-25)14-35(2)16-29(40,17-36-19-32-18-33-36)26-11-8-24(30)13-27(26)31/h3-13,18-20,40H,14-17H2,1-2H3
• InChIKey: XQMZTXLYZHFACU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 94.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 11699566) is 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one is Cc1cccc(Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1.

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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one?

The InChIKey is XQMZTXLYZHFACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-21-4-3-5-23(12-21)15-38-28(39)37(20-34-38)25-9-6-22(7-10-25)14-35(2)16-29(40,17-36-19-32-18-33-36)26-11-8-24(30)13-27(26)31/h3-13,18-20,40H,14-17H2,1-2H3.

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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 545.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11699566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).