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

C14H16FN3O2 — CID 79471877

IUPACethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)c1nc(C)nn1C
InChIInChI=1S/C14H16FN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-16-9(2)17-18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyYGHTVYICAYZRHW-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.96
Rot. Bonds4

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

ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate (PubChem CID 79471877) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
PubChem CID79471877
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)c1nc(C)nn1C
InChIInChI=1S/C14H16FN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-16-9(2)17-18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyYGHTVYICAYZRHW-UHFFFAOYSA-N
XLogP1.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 104605807
ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
CID 79471553
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
CID 79471464
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
CID 102136990
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol
CID 97434556
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate (CID 79471877) is ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate is CCOC(=O)C(c1cccc(F)c1)c1nc(C)nn1C.
What is the InChIKey of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The InChIKey is YGHTVYICAYZRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-16-9(2)17-18(13)3/h5-8,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate has a molecular weight of 277.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 79471877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).