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

C22H24FN5O8S — CID 24960887

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

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate (PubChem CID 24960887) has the molecular formula C22H24FN5O8S and a molecular weight of 537.53 g/mol. Its IUPAC name is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate.

Molecular Properties

• Compound Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate
• PubChem CID: 24960887
• Molecular Formula: C22H24FN5O8S
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.13
• IUPAC Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate
• SMILES: Cc1ccc(C)c(Cc2nc(COC(=O)OCCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1
• InChI: InChI=1S/C22H24FN5O8S/c1-14-4-5-15(2)16(10-14)11-21-25-20(13-35-22(29)34-8-3-9-36-28(30)31)26-27(21)19-7-6-17(12-18(19)23)37(24,32)33/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H2,24,32,33)
• InChIKey: OGOYJQZGWONNEX-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 178.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-nitrooxypropyl carbonate?

The IUPAC name of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate (CID 24960887) is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate.

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

The canonical SMILES for [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate is Cc1ccc(C)c(Cc2nc(COC(=O)OCCCO[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 3-nitrooxypropyl carbonate?

The InChIKey is OGOYJQZGWONNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O8S/c1-14-4-5-15(2)16(10-14)11-21-25-20(13-35-22(29)34-8-3-9-36-28(30)31)26-27(21)19-7-6-17(12-18(19)23)37(24,32)33/h4-7,10,12H,3,8-9,11,13H2,1-2H3,(H2,24,32,33).

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

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate has a molecular weight of 537.53 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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 3-nitrooxypropyl carbonate is sourced from PubChem (CID 24960887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).