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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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).