ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate

C17H14FN3O3 — CID 169399795

IUPACethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Oc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c1-2-23-17(22)16-15(19-21-20-16)13-5-3-4-6-14(13)24-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyDGXXTNXNAUONGV-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.58
Rot. Bonds5

About ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399795) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399795
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Nameethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Oc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c1-2-23-17(22)16-15(19-21-20-16)13-5-3-4-6-14(13)24-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyDGXXTNXNAUONGV-UHFFFAOYSA-N
XLogP3.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401331
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
5-[2-(4-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404204
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate (CID 169399795) is ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1Oc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is DGXXTNXNAUONGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-23-17(22)16-15(19-21-20-16)13-5-3-4-6-14(13)24-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).