ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate

C15H19N3O5 — CID 165488718

IUPACethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C15H19N3O5/c1-4-23-15(20)12(19)9-18-8-11(16-17-18)10-5-6-13(21-2)14(7-10)22-3/h5-8,12,19H,4,9H2,1-3H3
InChIKeyKSHOXAWDAYFAAL-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.89
Rot. Bonds7

About ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate

ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate (PubChem CID 165488718) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
PubChem CID165488718
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C15H19N3O5/c1-4-23-15(20)12(19)9-18-8-11(16-17-18)10-5-6-13(21-2)14(7-10)22-3/h5-8,12,19H,4,9H2,1-3H3
InChIKeyKSHOXAWDAYFAAL-UHFFFAOYSA-N
XLogP0.89
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
CID 72881713
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 155536538
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate?
The IUPAC name of ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate (CID 165488718) is ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate is CCOC(=O)C(O)Cn1cc(-c2ccc(OC)c(OC)c2)nn1.
What is the InChIKey of ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate?
The InChIKey is KSHOXAWDAYFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-4-23-15(20)12(19)9-18-8-11(16-17-18)10-5-6-13(21-2)14(7-10)22-3/h5-8,12,19H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate?
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate has a molecular weight of 321.33 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate is sourced from PubChem (CID 165488718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).