4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid

C13H13N3O4 — CID 82222512

IUPAC4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
SMILESCCOC(=O)Cc1cnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-12(17)7-11-8-14-15-16(11)10-5-3-9(4-6-10)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyAGEGYICDBJOIEN-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.07
Rot. Bonds5

About 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid

4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid (PubChem CID 82222512) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
PubChem CID82222512
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
SMILESCCOC(=O)Cc1cnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-12(17)7-11-8-14-15-16(11)10-5-3-9(4-6-10)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyAGEGYICDBJOIEN-UHFFFAOYSA-N
XLogP1.07
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
CID 82222531
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
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4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
2-amino-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
CID 170860636
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11160955
ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
CID 118060316
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701405

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid (CID 82222512) is 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid is CCOC(=O)Cc1cnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid?
The InChIKey is AGEGYICDBJOIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-12(17)7-11-8-14-15-16(11)10-5-3-9(4-6-10)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19).
What are the key properties of 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid?
4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).