3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C26H22BrF3N4O2 — CID 42778629

About 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42778629) has the molecular formula C26H22BrF3N4O2 and a molecular weight of 559.39 g/mol. Its IUPAC name is 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 42778629
• Molecular Formula: C26H22BrF3N4O2
• Molecular Weight: 559.39 g/mol
• Exact Mass: 558.09
• IUPAC Name: 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1
• InChI: InChI=1S/C26H22BrF3N4O2/c1-16(2)15-36-25-32-23(17-5-3-7-19(13-17)26(28,29)30)34(33-25)22-11-9-21(10-12-22)31-24(35)18-6-4-8-20(27)14-18/h3-14,16H,15H2,1-2H3,(H,31,35)
• InChIKey: VYLYQESEQQIFBN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.39
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42778629) is 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)n1.

What is the InChIKey of 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is VYLYQESEQQIFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N4O2/c1-16(2)15-36-25-32-23(17-5-3-7-19(13-17)26(28,29)30)34(33-25)22-11-9-21(10-12-22)31-24(35)18-6-4-8-20(27)14-18/h3-14,16H,15H2,1-2H3,(H,31,35).

What are the key properties of 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 559.39 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42778629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).