4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium

C28H32N4O7S — CID 135356095

IUPAC4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
SMILESCOc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)[O-])cc3)nn2)c1.C[N+](C)(C)CCO
InChIInChI=1S/C23H19N3O6S.C5H14NO/c1-31-16-9-12-21(32-2)20(13-16)26-14-19(24-25-26)18-5-3-4-6-22(18)33(29,30)17-10-7-15(8-11-17)23(27)28;1-6(2,3)4-5-7/h3-14H,1-2H3,(H,27,28);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyFRZJKHSTKUHAIB-UHFFFAOYSA-M
MW568.65 g/mol
LogP1.83
Rot. Bonds9

About 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium

4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 135356095) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID135356095
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
SMILESCOc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)[O-])cc3)nn2)c1.C[N+](C)(C)CCO
InChIInChI=1S/C23H19N3O6S.C5H14NO/c1-31-16-9-12-21(32-2)20(13-16)26-14-19(24-25-26)18-5-3-4-6-22(18)33(29,30)17-10-7-15(8-11-17)23(27)28;1-6(2,3)4-5-7/h3-14H,1-2H3,(H,27,28);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyFRZJKHSTKUHAIB-UHFFFAOYSA-M
XLogP1.83
TPSA143.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 126648621
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907934
Methyl 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907935
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129908450
2-Hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
CID 135356021
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356256
4-[2-[1-(2,3-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
CID 126648625
4-[2-[1-(2,6-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 126648979
Methyl 4-[2-[1-(2-fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907642
4-[2-[1-(2-Fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907643
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907676
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907679

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium (CID 135356095) is 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium is COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)[O-])cc3)nn2)c1.C[N+](C)(C)CCO.
What is the InChIKey of 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FRZJKHSTKUHAIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N3O6S.C5H14NO/c1-31-16-9-12-21(32-2)20(13-16)26-14-19(24-25-26)18-5-3-4-6-22(18)33(29,30)17-10-7-15(8-11-17)23(27)28;1-6(2,3)4-5-7/h3-14H,1-2H3,(H,27,28);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium?
4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 568.65 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 135356095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).