ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate

C17H21FN4O3 — CID 48692655

IUPACethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-2-25-17(24)10-15(13-5-7-14(18)8-6-13)21-16(23)4-3-9-22-12-19-11-20-22/h5-8,11-12,15H,2-4,9-10H2,1H3,(H,21,23)
InChIKeyFNKNJIZCEQPYOI-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.01
Rot. Bonds9

About ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate

ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate (PubChem CID 48692655) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate
PubChem CID48692655
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-2-25-17(24)10-15(13-5-7-14(18)8-6-13)21-16(23)4-3-9-22-12-19-11-20-22/h5-8,11-12,15H,2-4,9-10H2,1H3,(H,21,23)
InChIKeyFNKNJIZCEQPYOI-UHFFFAOYSA-N
XLogP2.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate (CID 48692655) is ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate is CCOC(=O)CC(NC(=O)CCCn1cncn1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate?
The InChIKey is FNKNJIZCEQPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-2-25-17(24)10-15(13-5-7-14(18)8-6-13)21-16(23)4-3-9-22-12-19-11-20-22/h5-8,11-12,15H,2-4,9-10H2,1H3,(H,21,23).
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate?
ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate has a molecular weight of 348.38 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[4-(1,2,4-triazol-1-yl)butanoylamino]propanoate is sourced from PubChem (CID 48692655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).