1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one

C26H22F3N3O2 — CID 152999874

About 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one

1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one (PubChem CID 152999874) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
• PubChem CID: 152999874
• Molecular Formula: C26H22F3N3O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.17
• IUPAC Name: 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
• SMILES: Cc1ccc(C(=O)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C26H22F3N3O2/c1-17-3-13-23(18(2)15-17)24(33)14-6-19-4-7-20(8-5-19)25-30-16-32(31-25)21-9-11-22(12-10-21)34-26(27,28)29/h3-5,7-13,15-16H,6,14H2,1-2H3
• InChIKey: UXYLIKQJFNEIQC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one?

The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one (CID 152999874) is 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one?

The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one is Cc1ccc(C(=O)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one?

The InChIKey is UXYLIKQJFNEIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-17-3-13-23(18(2)15-17)24(33)14-6-19-4-7-20(8-5-19)25-30-16-32(31-25)21-9-11-22(12-10-21)34-26(27,28)29/h3-5,7-13,15-16H,6,14H2,1-2H3.

What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one?

1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one has a molecular weight of 465.48 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one is sourced from PubChem (CID 152999874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).