ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

C13H14FN3O2 — CID 79474223

IUPACethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(F)cc1)c1n[nH]c(C)n1
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-4-6-10(14)7-5-9/h4-7,11H,3H2,1-2H3,(H,15,16,17)
InChIKeyGDKKJZYWWKPRQF-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.95
Rot. Bonds4

About ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 79474223) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID79474223
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(F)cc1)c1n[nH]c(C)n1
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-4-6-10(14)7-5-9/h4-7,11H,3H2,1-2H3,(H,15,16,17)
InChIKeyGDKKJZYWWKPRQF-UHFFFAOYSA-N
XLogP1.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79475263
ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79474304
ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474615
ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 95142058
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propanoate
CID 61498267
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 79474223) is ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1ccc(F)cc1)c1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is GDKKJZYWWKPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)11(12-15-8(2)16-17-12)9-4-6-10(14)7-5-9/h4-7,11H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 263.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79474223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).