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

C16H19N3O2 — CID 79482324

IUPACethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13(10-11-6-4-3-5-7-11)15-17-14(18-19-15)12-8-9-12/h3-7,12-13H,2,8-10H2,1H3,(H,17,18,19)
InChIKeyNLTMTCLPPLPSRJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.57
Rot. Bonds6

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

ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate (PubChem CID 79482324) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate
PubChem CID79482324
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13(10-11-6-4-3-5-7-11)15-17-14(18-19-15)12-8-9-12/h3-7,12-13H,2,8-10H2,1H3,(H,17,18,19)
InChIKeyNLTMTCLPPLPSRJ-UHFFFAOYSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-3-(1-phenylpropyl)-1H-1,2,4-triazole
CID 61336942
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
CID 176726308
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482646
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-diphenylethyl)acetamide
CID 18141065
ethyl 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482471
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate (CID 79482324) is ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1n[nH]c(C2CC2)n1.
What is the InChIKey of ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate?
The InChIKey is NLTMTCLPPLPSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)13(10-11-6-4-3-5-7-11)15-17-14(18-19-15)12-8-9-12/h3-7,12-13H,2,8-10H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate?
ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate has a molecular weight of 285.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 79482324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).