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

C26H22ClN5O6 — CID 42665253

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide (PubChem CID 42665253) has the molecular formula C26H22ClN5O6 and a molecular weight of 535.94 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
• PubChem CID: 42665253
• Molecular Formula: C26H22ClN5O6
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
• SMILES: CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1
• InChI: InChI=1S/C26H22ClN5O6/c1-15(2)13-36-26-29-24(16-4-10-22-23(12-16)38-14-37-22)31(30-26)19-7-5-18(6-8-19)28-25(33)17-3-9-20(27)21(11-17)32(34)35/h3-12,15H,13-14H2,1-2H3,(H,28,33)
• InChIKey: KENBLPXWJGEARS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide (CID 42665253) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide.

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

The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1.

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

The InChIKey is KENBLPXWJGEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O6/c1-15(2)13-36-26-29-24(16-4-10-22-23(12-16)38-14-37-22)31(30-26)19-7-5-18(6-8-19)28-25(33)17-3-9-20(27)21(11-17)32(34)35/h3-12,15H,13-14H2,1-2H3,(H,28,33).

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide has a molecular weight of 535.94 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 42665253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).