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

C30H22F3N3O2 — CID 148736282

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

1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one (PubChem CID 148736282) has the molecular formula C30H22F3N3O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
• PubChem CID: 148736282
• Molecular Formula: C30H22F3N3O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
• SMILES: O=C(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C30H22F3N3O2/c31-30(32,33)38-25-17-15-24(16-18-25)36-20-34-29(35-36)23-13-10-21(11-14-23)12-19-28(37)27-9-5-4-8-26(27)22-6-2-1-3-7-22/h1-11,13-18,20H,12,19H2
• InChIKey: OBYKLSMCJLYASC-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one (CID 148736282) is 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one.

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

The canonical SMILES for 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one is O=C(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1-c1ccccc1.

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

The InChIKey is OBYKLSMCJLYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O2/c31-30(32,33)38-25-17-15-24(16-18-25)36-20-34-29(35-36)23-13-10-21(11-14-23)12-19-28(37)27-9-5-4-8-26(27)22-6-2-1-3-7-22/h1-11,13-18,20H,12,19H2.

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

1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one has a molecular weight of 513.52 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one is sourced from PubChem (CID 148736282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).