ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

C13H14FN3O3 — CID 23324896

IUPACethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O3/c1-2-20-12(18)13(19,7-17-9-15-8-16-17)10-3-5-11(14)6-4-10/h3-6,8-9,19H,2,7H2,1H3
InChIKeyHPRUOCCLBUJHSI-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 23324896) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID23324896
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O3/c1-2-20-12(18)13(19,7-17-9-15-8-16-17)10-3-5-11(14)6-4-10/h3-6,8-9,19H,2,7H2,1H3
InChIKeyHPRUOCCLBUJHSI-UHFFFAOYSA-N
XLogP0.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (CID 23324896) is ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is CCOC(=O)C(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is HPRUOCCLBUJHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-20-12(18)13(19,7-17-9-15-8-16-17)10-3-5-11(14)6-4-10/h3-6,8-9,19H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 279.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 23324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).