ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate

C17H14FN3O3 — CID 169401903

IUPACethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H14FN3O3/c1-2-24-17(23)16-15(19-21-20-16)13-9-11(5-8-14(13)22)10-3-6-12(18)7-4-10/h3-9,22H,2H2,1H3,(H,19,20,21)
InChIKeyYIKPEDVMQSZKBO-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.16
Rot. Bonds4

About ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169401903) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169401903
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Nameethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(-c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H14FN3O3/c1-2-24-17(23)16-15(19-21-20-16)13-9-11(5-8-14(13)22)10-3-6-12(18)7-4-10/h3-9,22H,2H2,1H3,(H,19,20,21)
InChIKeyYIKPEDVMQSZKBO-UHFFFAOYSA-N
XLogP3.16
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401515
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate (CID 169401903) is ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(-c2ccc(F)cc2)ccc1O.
What is the InChIKey of ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is YIKPEDVMQSZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-24-17(23)16-15(19-21-20-16)13-9-11(5-8-14(13)22)10-3-6-12(18)7-4-10/h3-9,22H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).