2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid

C13H13N3O5 — CID 169400608

IUPAC2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-2-20-13(19)12-11(14-16-15-12)8-4-3-5-9(6-8)21-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJXCHDCPNBMSBAD-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.11
Rot. Bonds6

About 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid

2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid (PubChem CID 169400608) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
PubChem CID169400608
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-2-20-13(19)12-11(14-16-15-12)8-4-3-5-9(6-8)21-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJXCHDCPNBMSBAD-UHFFFAOYSA-N
XLogP1.11
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
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
5-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402978
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid (CID 169400608) is 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid is CCOC(=O)c1n[nH]nc1-c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
The InChIKey is JXCHDCPNBMSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-20-13(19)12-11(14-16-15-12)8-4-3-5-9(6-8)21-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid?
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 169400608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).