ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate

C16H21N3O2 — CID 79482490

IUPACethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
SMILESCCCn1cnnc1C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21N3O2/c1-3-10-19-12-17-18-15(19)14(16(20)21-4-2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3
InChIKeyCHWXKSVDGVSVMV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.58
Rot. Bonds7

About ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate

ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate (PubChem CID 79482490) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
PubChem CID79482490
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
SMILESCCCn1cnnc1C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21N3O2/c1-3-10-19-12-17-18-15(19)14(16(20)21-4-2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3
InChIKeyCHWXKSVDGVSVMV-UHFFFAOYSA-N
XLogP2.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
CID 79472088
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482646
ethyl 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482471
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate (CID 79482490) is ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate is CCCn1cnnc1C(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is CHWXKSVDGVSVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-10-19-12-17-18-15(19)14(16(20)21-4-2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate?
ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 287.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 79482490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).