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

C14H18N4O2 — CID 104605814

IUPACethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1nc(N)n(C)n1)c1ccccc1C
InChIInChI=1S/C14H18N4O2/c1-4-20-13(19)11(10-8-6-5-7-9(10)2)12-16-14(15)18(3)17-12/h5-8,11H,4H2,1-3H3,(H2,15,16,17)
InChIKeyYFNPJMCSQNWQSL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.40
Rot. Bonds4

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

ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate (PubChem CID 104605814) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
PubChem CID104605814
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1nc(N)n(C)n1)c1ccccc1C
InChIInChI=1S/C14H18N4O2/c1-4-20-13(19)11(10-8-6-5-7-9(10)2)12-16-14(15)18(3)17-12/h5-8,11H,4H2,1-3H3,(H2,15,16,17)
InChIKeyYFNPJMCSQNWQSL-UHFFFAOYSA-N
XLogP1.40
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-methylphenyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79482306
ethyl 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(2-methylphenyl)acetate
CID 79482666
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl 2-(2-bromophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79475263
ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
CID 59840737
ethyl (3S)-3-(2-methylphenyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 124872619
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate (CID 104605814) is ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate is CCOC(=O)C(c1nc(N)n(C)n1)c1ccccc1C.
What is the InChIKey of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate?
The InChIKey is YFNPJMCSQNWQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-13(19)11(10-8-6-5-7-9(10)2)12-16-14(15)18(3)17-12/h5-8,11H,4H2,1-3H3,(H2,15,16,17).
What are the key properties of ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate?
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)acetate has a molecular weight of 274.32 g/mol, XLogP of 1.40, 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-(2-methylphenyl)acetate is sourced from PubChem (CID 104605814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).