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

C26H22F3N5O4 — CID 46134061

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

N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 46134061) has the molecular formula C26H22F3N5O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 46134061
• Molecular Formula: C26H22F3N5O4
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
• SMILES: CC(C)COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1
• InChI: InChI=1S/C26H22F3N5O4/c1-16(2)15-38-25-31-23(17-9-11-19(12-10-17)26(27,28)29)33(32-25)21-7-4-6-20(14-21)30-24(35)18-5-3-8-22(13-18)34(36)37/h3-14,16H,15H2,1-2H3,(H,30,35)
• InChIKey: JHYCUECQRQIJKY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (CID 46134061) is N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

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

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

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

The InChIKey is JHYCUECQRQIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4/c1-16(2)15-38-25-31-23(17-9-11-19(12-10-17)26(27,28)29)33(32-25)21-7-4-6-20(14-21)30-24(35)18-5-3-8-22(13-18)34(36)37/h3-14,16H,15H2,1-2H3,(H,30,35).

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

N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 525.49 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).