ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate

C20H19F2N3O2 — CID 90439642

IUPACethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(F)C(F)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H19F2N3O2/c1-3-27-20(26)18(22)17(21)14-6-8-15(9-7-14)19-23-12-25(24-19)16-10-4-13(2)5-11-16/h4-12,17-18H,3H2,1-2H3
InChIKeyLQEYFEWLEIFASJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.15
Rot. Bonds6

About ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate

ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 90439642) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
PubChem CID90439642
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(F)C(F)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H19F2N3O2/c1-3-27-20(26)18(22)17(21)14-6-8-15(9-7-14)19-23-12-25(24-19)16-10-4-13(2)5-11-16/h4-12,17-18H,3H2,1-2H3
InChIKeyLQEYFEWLEIFASJ-UHFFFAOYSA-N
XLogP4.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate (CID 90439642) is ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate is CCOC(=O)C(F)C(F)c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The InChIKey is LQEYFEWLEIFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-3-27-20(26)18(22)17(21)14-6-8-15(9-7-14)19-23-12-25(24-19)16-10-4-13(2)5-11-16/h4-12,17-18H,3H2,1-2H3.
What are the key properties of ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 371.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 90439642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).