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

C27H24F3N5O4 — CID 42777252

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

4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 42777252) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 42777252
• Molecular Formula: C27H24F3N5O4
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.18
• IUPAC Name: 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H24F3N5O4/c1-16(2)15-39-26-32-24(18-6-8-20(9-7-18)27(28,29)30)34(33-26)22-12-10-21(11-13-22)31-25(36)19-5-4-17(3)23(14-19)35(37)38/h4-14,16H,15H2,1-3H3,(H,31,36)
• InChIKey: OVPOZWRPIXQXIP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.46
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 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?

The IUPAC name of 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (CID 42777252) is 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

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

The canonical SMILES for 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is OVPOZWRPIXQXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-16(2)15-39-26-32-24(18-6-8-20(9-7-18)27(28,29)30)34(33-26)22-12-10-21(11-13-22)31-25(36)19-5-4-17(3)23(14-19)35(37)38/h4-14,16H,15H2,1-3H3,(H,31,36).

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

4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 539.51 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 42777252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).