[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate

C20H20FN5O6S — CID 24961257

IUPAC[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2nc(CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C20H20FN5O6S/c1-12-4-5-13(2)15(8-12)9-20-22-19(11-32-26(28)29)23-25(20)18-7-6-16(10-17(18)21)33(30,31)24-14(3)27/h4-8,10H,9,11H2,1-3H3,(H,24,27)
InChIKeyQHMNWUUFLXTDGQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.15
Rot. Bonds8

About [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate

[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate (PubChem CID 24961257) has the molecular formula C20H20FN5O6S and a molecular weight of 477.47 g/mol. Its IUPAC name is [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate
PubChem CID24961257
Molecular FormulaC20H20FN5O6S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2nc(CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C20H20FN5O6S/c1-12-4-5-13(2)15(8-12)9-20-22-19(11-32-26(28)29)23-25(20)18-7-6-16(10-17(18)21)33(30,31)24-14(3)27/h4-8,10H,9,11H2,1-3H3,(H,24,27)
InChIKeyQHMNWUUFLXTDGQ-UHFFFAOYSA-N
XLogP2.15
TPSA146.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate?
The IUPAC name of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate (CID 24961257) is [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate.
What is the SMILES notation for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate?
The canonical SMILES for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate is CC(=O)NS(=O)(=O)c1ccc(-n2nc(CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1.
What is the InChIKey of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate?
The InChIKey is QHMNWUUFLXTDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O6S/c1-12-4-5-13(2)15(8-12)9-20-22-19(11-32-26(28)29)23-25(20)18-7-6-16(10-17(18)21)33(30,31)24-14(3)27/h4-8,10H,9,11H2,1-3H3,(H,24,27).
What are the key properties of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate?
[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate has a molecular weight of 477.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate is sourced from PubChem (CID 24961257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).