5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid

C15H11N3O5 — CID 94940392

IUPAC5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccco2)cc1
InChIInChI=1S/C15H11N3O5/c1-22-15(21)9-4-6-10(7-5-9)18-13(11-3-2-8-23-11)12(14(19)20)16-17-18/h2-8H,1H3,(H,19,20)
InChIKeyYAEJSRVDLJQJMG-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.01
Rot. Bonds4

About 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid

5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid (PubChem CID 94940392) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
PubChem CID94940392
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
SMILESCOC(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccco2)cc1
InChIInChI=1S/C15H11N3O5/c1-22-15(21)9-4-6-10(7-5-9)18-13(11-3-2-8-23-11)12(14(19)20)16-17-18/h2-8H,1H3,(H,19,20)
InChIKeyYAEJSRVDLJQJMG-UHFFFAOYSA-N
XLogP2.01
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
1-(4-chlorophenyl)-5-(furan-2-yl)triazole-4-carboxylic acid
CID 17015040
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
5-(furan-2-yl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82211199
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
CID 94939721
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide
CID 171321064
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-(furan-2-yl)-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202306
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid (CID 94940392) is 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid is COC(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccco2)cc1.
What is the InChIKey of 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid?
The InChIKey is YAEJSRVDLJQJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-22-15(21)9-4-6-10(7-5-9)18-13(11-3-2-8-23-11)12(14(19)20)16-17-18/h2-8H,1H3,(H,19,20).
What are the key properties of 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid?
5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).