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

C23H26FN5O9S — CID 24960885

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

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate (PubChem CID 24960885) has the molecular formula C23H26FN5O9S and a molecular weight of 567.55 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-nitrooxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate
• PubChem CID: 24960885
• Molecular Formula: C23H26FN5O9S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.14
• IUPAC Name: [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate
• SMILES: Cc1ccc(C)c(Cc2nc(COC(=O)OCCOCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1
• InChI: InChI=1S/C23H26FN5O9S/c1-15-3-4-16(2)17(11-15)12-22-26-21(14-37-23(30)36-9-7-35-8-10-38-29(31)32)27-28(22)20-6-5-18(13-19(20)24)39(25,33)34/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,25,33,34)
• InChIKey: LIXMEZHLAQUUIG-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 188.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 2-(2-nitrooxyethoxy)ethyl carbonate?

The IUPAC name of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate (CID 24960885) is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate.

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-nitrooxyethoxy)ethyl carbonate?

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

The InChIKey is LIXMEZHLAQUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O9S/c1-15-3-4-16(2)17(11-15)12-22-26-21(14-37-23(30)36-9-7-35-8-10-38-29(31)32)27-28(22)20-6-5-18(13-19(20)24)39(25,33)34/h3-6,11,13H,7-10,12,14H2,1-2H3,(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-nitrooxyethoxy)ethyl carbonate?

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate has a molecular weight of 567.55 g/mol, XLogP of 2.14, 13 rotatable bonds, 1 hydrogen bond donors, and 12 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-nitrooxyethoxy)ethyl carbonate is sourced from PubChem (CID 24960885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).