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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Related Compounds

2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate
CID 67913094
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
ethyl 2-amino-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propanoate
CID 63921669
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077

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).