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

C14H17N3O2 — CID 79471553

IUPACethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(C)c1)c1nncn1C
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12(13-16-15-9-17(13)3)11-7-5-6-10(2)8-11/h5-9,12H,4H2,1-3H3
InChIKeySTSLEMXPMXNESC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.82
Rot. Bonds4

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

ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79471553) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
PubChem CID79471553
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(C)c1)c1nncn1C
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12(13-16-15-9-17(13)3)11-7-5-6-10(2)8-11/h5-9,12H,4H2,1-3H3
InChIKeySTSLEMXPMXNESC-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 79472734
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
CID 64560187
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 104605807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate (CID 79471553) is ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1cccc(C)c1)c1nncn1C.
What is the InChIKey of ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is STSLEMXPMXNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-19-14(18)12(13-16-15-9-17(13)3)11-7-5-6-10(2)8-11/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 259.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79471553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).