ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

C13H14FN3O3 — CID 1482012

IUPACethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyUJOQOYLNCVSAHO-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.04
Rot. Bonds4

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

ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 1482012) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID1482012
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyUJOQOYLNCVSAHO-UHFFFAOYSA-N
XLogP1.04
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4252441
ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4602133
ethyl 2-{4-[4-(tert-butyl)phenyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetate
CID 1487796
ethyl 2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 3617290
ethyl 2-[4-(3-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4367022
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
Ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 12096710
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
ethyl 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate
CID 1473442
ethyl 2-[4-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1487802
2-[4-(2-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3846659
2-[4-(3-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 4269177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 1482012) is ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is UJOQOYLNCVSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 279.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 1482012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).