ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate

C14H15F2N3O2 — CID 54425119

IUPACethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2c(F)cccc2F)n1CC
InChIInChI=1S/C14H15F2N3O2/c1-3-19-12(17-18-13(19)14(20)21-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3
InChIKeyWDOBIJLUMXQMNE-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.34
Rot. Bonds5

About ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate

ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate (PubChem CID 54425119) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate
PubChem CID54425119
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2c(F)cccc2F)n1CC
InChIInChI=1S/C14H15F2N3O2/c1-3-19-12(17-18-13(19)14(20)21-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3
InChIKeyWDOBIJLUMXQMNE-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate (CID 54425119) is ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(Cc2c(F)cccc2F)n1CC.
What is the InChIKey of ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate?
The InChIKey is WDOBIJLUMXQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-3-19-12(17-18-13(19)14(20)21-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 54425119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).