(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

C29H20F3N3O3 — CID 159392465

About (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (PubChem CID 159392465) has the molecular formula C29H20F3N3O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

Molecular Properties

• Compound Name: (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• PubChem CID: 159392465
• Molecular Formula: C29H20F3N3O3
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.15
• IUPAC Name: (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• SMILES: O=C(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C29H20F3N3O3/c30-29(31,32)38-25-15-13-24(14-16-25)35-19-33-28(34-35)22-11-9-20(10-12-22)17-27(36)37-26-8-4-7-23(18-26)21-5-2-1-3-6-21/h1-16,18-19H,17H2
• InChIKey: TZCUPLNDRJTBOI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (CID 159392465) is (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

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

The canonical SMILES for (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is O=C(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1cccc(-c2ccccc2)c1.

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

The InChIKey is TZCUPLNDRJTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O3/c30-29(31,32)38-25-15-13-24(14-16-25)35-19-33-28(34-35)22-11-9-20(10-12-22)17-27(36)37-26-8-4-7-23(18-26)21-5-2-1-3-6-21/h1-16,18-19H,17H2.

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

(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate has a molecular weight of 515.49 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is sourced from PubChem (CID 159392465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).