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

C22H24FN5O8S — CID 24960519

IUPAC[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate
SMILESCc1ccc(C)c(Cc2nc(COC(=O)COCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C22H24FN5O8S/c1-14-3-4-15(2)16(9-14)10-21-25-20(12-35-22(29)13-34-7-8-36-28(30)31)26-27(21)19-6-5-17(11-18(19)23)37(24,32)33/h3-6,9,11H,7-8,10,12-13H2,1-2H3,(H2,24,32,33)
InChIKeyNBLUJPYULMPDRW-UHFFFAOYSA-N
MW537.53 g/mol
LogP1.53
Rot. Bonds12

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

[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate (PubChem CID 24960519) 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 2-(2-nitrooxyethoxy)acetate.

Molecular Properties

Compound Name[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate
PubChem CID24960519
Molecular FormulaC22H24FN5O8S
Molecular Weight537.53 g/mol
Exact Mass537.13
IUPAC Name[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate
SMILESCc1ccc(C)c(Cc2nc(COC(=O)COCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C22H24FN5O8S/c1-14-3-4-15(2)16(9-14)10-21-25-20(12-35-22(29)13-34-7-8-36-28(30)31)26-27(21)19-6-5-17(11-18(19)23)37(24,32)33/h3-6,9,11H,7-8,10,12-13H2,1-2H3,(H2,24,32,33)
InChIKeyNBLUJPYULMPDRW-UHFFFAOYSA-N
XLogP1.53
TPSA178.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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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)acetate?
The IUPAC name of [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate (CID 24960519) is [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate.
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)acetate?
The canonical SMILES for [5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate is Cc1ccc(C)c(Cc2nc(COC(=O)COCCO[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)acetate?
The InChIKey is NBLUJPYULMPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O8S/c1-14-3-4-15(2)16(9-14)10-21-25-20(12-35-22(29)13-34-7-8-36-28(30)31)26-27(21)19-6-5-17(11-18(19)23)37(24,32)33/h3-6,9,11H,7-8,10,12-13H2,1-2H3,(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 2-(2-nitrooxyethoxy)acetate?
[5-[(2,5-dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate has a molecular weight of 537.53 g/mol, XLogP of 1.53, 12 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 2-(2-nitrooxyethoxy)acetate is sourced from PubChem (CID 24960519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).