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

C25H23N5O4 — CID 1027015

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

N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 1027015) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 1027015
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
• SMILES: CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1
• InChI: InChI=1S/C25H23N5O4/c1-4-34-25-27-23(18-8-5-16(2)6-9-18)29(28-25)21-13-11-20(12-14-21)26-24(31)19-10-7-17(3)22(15-19)30(32)33/h5-15H,4H2,1-3H3,(H,26,31)
• InChIKey: APGWOCAWXXVPCZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.11
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-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide (CID 1027015) is N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide is CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)n1.

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

The InChIKey is APGWOCAWXXVPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-4-34-25-27-23(18-8-5-16(2)6-9-18)29(28-25)21-13-11-20(12-14-21)26-24(31)19-10-7-17(3)22(15-19)30(32)33/h5-15H,4H2,1-3H3,(H,26,31).

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

N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 457.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1027015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).