ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate

C17H23N3O3 — CID 122660613

IUPACethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1cccc(CO)c1
InChIInChI=1S/C17H23N3O3/c1-3-23-17(22)10-15(7-8-16-11-20(2)19-18-16)14-6-4-5-13(9-14)12-21/h4-6,9,11,15,21H,3,7-8,10,12H2,1-2H3
InChIKeyWAALXKXQJOBOQT-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.98
Rot. Bonds8

About ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate

ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate (PubChem CID 122660613) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
PubChem CID122660613
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1cccc(CO)c1
InChIInChI=1S/C17H23N3O3/c1-3-23-17(22)10-15(7-8-16-11-20(2)19-18-16)14-6-4-5-13(9-14)12-21/h4-6,9,11,15,21H,3,7-8,10,12H2,1-2H3
InChIKeyWAALXKXQJOBOQT-UHFFFAOYSA-N
XLogP1.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate (CID 122660613) is ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(C)nn1)c1cccc(CO)c1.
What is the InChIKey of ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The InChIKey is WAALXKXQJOBOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-23-17(22)10-15(7-8-16-11-20(2)19-18-16)14-6-4-5-13(9-14)12-21/h4-6,9,11,15,21H,3,7-8,10,12H2,1-2H3.
What are the key properties of ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate has a molecular weight of 317.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate is sourced from PubChem (CID 122660613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).