ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate

C16H21N3O2 — CID 79482646

IUPACethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1nc(CC)nn1C
InChIInChI=1S/C16H21N3O2/c1-4-14-17-15(19(3)18-14)13(16(20)21-5-2)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3
InChIKeyYVQMTWKNEWZZCZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate

ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate (PubChem CID 79482646) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
PubChem CID79482646
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1nc(CC)nn1C
InChIInChI=1S/C16H21N3O2/c1-4-14-17-15(19(3)18-14)13(16(20)21-5-2)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3
InChIKeyYVQMTWKNEWZZCZ-UHFFFAOYSA-N
XLogP2.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate
CID 79472529
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
CID 79482490
ethyl 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)butanoate
CID 79471568
ethyl 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482471
ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
CID 79471684
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
CID 79471464
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate (CID 79482646) is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1nc(CC)nn1C.
What is the InChIKey of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The InChIKey is YVQMTWKNEWZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-14-17-15(19(3)18-14)13(16(20)21-5-2)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3.
What are the key properties of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate?
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate has a molecular weight of 287.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 79482646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).