4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid

C18H14FN3O4 — CID 169400274

IUPAC4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C18H14FN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-13(17(23)24)14(19)9-10/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyNKNGCPYZBJBERB-UHFFFAOYSA-N
MW355.33 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid

4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid (PubChem CID 169400274) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
PubChem CID169400274
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC Name4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C18H14FN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-13(17(23)24)14(19)9-10/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyNKNGCPYZBJBERB-UHFFFAOYSA-N
XLogP3.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid (CID 169400274) is 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid is CCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid?
The InChIKey is NKNGCPYZBJBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-13(17(23)24)14(19)9-10/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid?
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid has a molecular weight of 355.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 169400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).