3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid

C12H11N3O4 — CID 169399258

IUPAC3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)10-9(13-15-14-10)7-4-3-5-8(6-7)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyJKEUZYHJDHIMQQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.35
Rot. Bonds4

About 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid

3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid (PubChem CID 169399258) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
PubChem CID169399258
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)10-9(13-15-14-10)7-4-3-5-8(6-7)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyJKEUZYHJDHIMQQ-UHFFFAOYSA-N
XLogP1.35
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
CID 169401310
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
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-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid?
The IUPAC name of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid (CID 169399258) is 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid?
The canonical SMILES for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid is CCOC(=O)c1n[nH]nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid?
The InChIKey is JKEUZYHJDHIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(18)10-9(13-15-14-10)7-4-3-5-8(6-7)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid?
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid is sourced from PubChem (CID 169399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).