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

C31H27N5O5 — CID 42809870

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

N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 42809870) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide
• PubChem CID: 42809870
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide
• SMILES: COc1ccc(CCOc2nc(-c3ccc(C)cc3)n(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)n2)cc1
• InChI: InChI=1S/C31H27N5O5/c1-21-6-10-23(11-7-21)29-33-31(41-19-18-22-8-16-28(40-2)17-9-22)34-35(29)27-5-3-4-25(20-27)32-30(37)24-12-14-26(15-13-24)36(38)39/h3-17,20H,18-19H2,1-2H3,(H,32,37)
• InChIKey: RWTHBEUILVJODT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide (CID 42809870) is N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide is COc1ccc(CCOc2nc(-c3ccc(C)cc3)n(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)n2)cc1.

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

The InChIKey is RWTHBEUILVJODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-21-6-10-23(11-7-21)29-33-31(41-19-18-22-8-16-28(40-2)17-9-22)34-35(29)27-5-3-4-25(20-27)32-30(37)24-12-14-26(15-13-24)36(38)39/h3-17,20H,18-19H2,1-2H3,(H,32,37).

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

N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 549.59 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 42809870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).