[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate

C23H26FN5O7S — CID 24961254

About [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate (PubChem CID 24961254) has the molecular formula C23H26FN5O7S and a molecular weight of 535.55 g/mol. Its IUPAC name is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate.

Molecular Properties

• Compound Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
• PubChem CID: 24961254
• Molecular Formula: C23H26FN5O7S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
• SMILES: Cc1ccc(C)c(Cc2nc(COC(=O)C(C)(C)CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1
• InChI: InChI=1S/C23H26FN5O7S/c1-14-5-6-15(2)16(9-14)10-21-26-20(12-35-22(30)23(3,4)13-36-29(31)32)27-28(21)19-8-7-17(11-18(19)24)37(25,33)34/h5-9,11H,10,12-13H2,1-4H3,(H2,25,33,34)
• InChIKey: XQKDQZLFRZSGOV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 169.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?

The IUPAC name of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate (CID 24961254) is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate.

What is the SMILES notation for [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?

The canonical SMILES for [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate is Cc1ccc(C)c(Cc2nc(COC(=O)C(C)(C)CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1.

What is the InChIKey of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?

The InChIKey is XQKDQZLFRZSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O7S/c1-14-5-6-15(2)16(9-14)10-21-26-20(12-35-22(30)23(3,4)13-36-29(31)32)27-28(21)19-8-7-17(11-18(19)24)37(25,33)34/h5-9,11H,10,12-13H2,1-4H3,(H2,25,33,34).

What are the key properties of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate has a molecular weight of 535.55 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate is sourced from PubChem (CID 24961254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).