1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one

C26H22F3N3O2 — CID 149399658

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

1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (PubChem CID 149399658) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
• PubChem CID: 149399658
• Molecular Formula: C26H22F3N3O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.17
• IUPAC Name: 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
• SMILES: Cc1ccccc1CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H22F3N3O2/c1-18-4-2-3-5-21(18)16-23(33)13-8-19-6-9-20(10-7-19)25-30-17-32(31-25)22-11-14-24(15-12-22)34-26(27,28)29/h2-7,9-12,14-15,17H,8,13,16H2,1H3
• InChIKey: YPDGMYTXLUBZHQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (CID 149399658) is 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.

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

The canonical SMILES for 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is Cc1ccccc1CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is YPDGMYTXLUBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-18-4-2-3-5-21(18)16-23(33)13-8-19-6-9-20(10-7-19)25-30-17-32(31-25)22-11-14-24(15-12-22)34-26(27,28)29/h2-7,9-12,14-15,17H,8,13,16H2,1H3.

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

1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one has a molecular weight of 465.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 149399658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).