3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid

C14H15N3O4 — CID 169400571

IUPAC3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c1-2-21-14(20)13-12(15-17-16-13)10-6-3-9(4-7-10)5-8-11(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyOWWCPTDOWQXNTC-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.67
Rot. Bonds6

About 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid

3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid (PubChem CID 169400571) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
PubChem CID169400571
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H15N3O4/c1-2-21-14(20)13-12(15-17-16-13)10-6-3-9(4-7-10)5-8-11(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyOWWCPTDOWQXNTC-UHFFFAOYSA-N
XLogP1.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399577
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid (CID 169400571) is 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid is CCOC(=O)c1n[nH]nc1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid?
The InChIKey is OWWCPTDOWQXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-21-14(20)13-12(15-17-16-13)10-6-3-9(4-7-10)5-8-11(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid?
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 169400571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).