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

C27H30N4O6S — CID 135356021

IUPAC2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
SMILESCOc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)[O-])cc2)nn1.C[N+](C)(C)CCO
InChIInChI=1S/C22H17N3O5S.C5H14NO/c1-30-20-8-4-3-7-19(20)25-14-18(23-24-25)17-6-2-5-9-21(17)31(28,29)16-12-10-15(11-13-16)22(26)27;1-6(2,3)4-5-7/h2-14H,1H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyXMWYAXIASMUSFA-UHFFFAOYSA-M
MW538.63 g/mol
LogP1.82
Rot. Bonds8

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

2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate (PubChem CID 135356021) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
PubChem CID135356021
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
SMILESCOc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)[O-])cc2)nn1.C[N+](C)(C)CCO
InChIInChI=1S/C22H17N3O5S.C5H14NO/c1-30-20-8-4-3-7-19(20)25-14-18(23-24-25)17-6-2-5-9-21(17)31(28,29)16-12-10-15(11-13-16)22(26)27;1-6(2,3)4-5-7/h2-14H,1H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyXMWYAXIASMUSFA-UHFFFAOYSA-M
XLogP1.82
TPSA134.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-Methoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907810
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
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356095
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
1-(2-Methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfonylphenyl]triazole
CID 126648638
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate (CID 135356021) is 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate is COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)[O-])cc2)nn1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate?
The InChIKey is XMWYAXIASMUSFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O5S.C5H14NO/c1-30-20-8-4-3-7-19(20)25-14-18(23-24-25)17-6-2-5-9-21(17)31(28,29)16-12-10-15(11-13-16)22(26)27;1-6(2,3)4-5-7/h2-14H,1H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate?
2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate has a molecular weight of 538.63 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 135356021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).