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

C13H15FN4O2 — CID 104605807

IUPACethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)c1nc(N)n(C)n1
InChIInChI=1S/C13H15FN4O2/c1-3-20-12(19)10(8-5-4-6-9(14)7-8)11-16-13(15)18(2)17-11/h4-7,10H,3H2,1-2H3,(H2,15,16,17)
InChIKeyYNJOFRQHILWJRQ-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.23
Rot. Bonds4

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

ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate (PubChem CID 104605807) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
PubChem CID104605807
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)c1nc(N)n(C)n1
InChIInChI=1S/C13H15FN4O2/c1-3-20-12(19)10(8-5-4-6-9(14)7-8)11-16-13(15)18(2)17-11/h4-7,10H,3H2,1-2H3,(H2,15,16,17)
InChIKeyYNJOFRQHILWJRQ-UHFFFAOYSA-N
XLogP1.23
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)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-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
CID 104605814
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474615
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
CID 79471553
diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
CID 102136990
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
CID 55019544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate (CID 104605807) is ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate is CCOC(=O)C(c1cccc(F)c1)c1nc(N)n(C)n1.
What is the InChIKey of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
The InChIKey is YNJOFRQHILWJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-20-12(19)10(8-5-4-6-9(14)7-8)11-16-13(15)18(2)17-11/h4-7,10H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate?
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate has a molecular weight of 278.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 104605807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).