ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate

C14H18N3O3+ — CID 68682752

IUPACethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate
SMILESCCOC(=O)CCC1=CN=N[N+]1(C)c1ccc(O)cc1
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)9-6-12-10-15-16-17(12,2)11-4-7-13(18)8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/p+1
InChIKeyDLISZHWUEYFLIJ-UHFFFAOYSA-O
MW276.32 g/mol
LogP2.89
Rot. Bonds5

About ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate

ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate (PubChem CID 68682752) has the molecular formula C14H18N3O3+ and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate
PubChem CID68682752
Molecular FormulaC14H18N3O3+
Molecular Weight276.32 g/mol
Exact Mass276.13
IUPAC Nameethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate
SMILESCCOC(=O)CCC1=CN=N[N+]1(C)c1ccc(O)cc1
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)9-6-12-10-15-16-17(12,2)11-4-7-13(18)8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/p+1
InChIKeyDLISZHWUEYFLIJ-UHFFFAOYSA-O
XLogP2.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11333255
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ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
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2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
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ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate
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ethyl 3-(3-bromo-5-hydroxyphenyl)propanoate
CID 134638917
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
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trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
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CID 15209345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate (CID 68682752) is ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate is CCOC(=O)CCC1=CN=N[N+]1(C)c1ccc(O)cc1.
What is the InChIKey of ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate?
The InChIKey is DLISZHWUEYFLIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-14(19)9-6-12-10-15-16-17(12,2)11-4-7-13(18)8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/p+1.
What are the key properties of ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate?
ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate has a molecular weight of 276.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate is sourced from PubChem (CID 68682752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).