ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate

C14H15N3O4 — CID 169400606

IUPACethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)cc1
InChIInChI=1S/C14H15N3O4/c1-3-11(18)21-10-7-5-9(6-8-10)12-13(16-17-15-12)14(19)20-4-2/h5-8H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyRSPLHXXMDHFSQK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.96
Rot. Bonds5

About ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400606) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400606
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)cc1
InChIInChI=1S/C14H15N3O4/c1-3-11(18)21-10-7-5-9(6-8-10)12-13(16-17-15-12)14(19)20-4-2/h5-8H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyRSPLHXXMDHFSQK-UHFFFAOYSA-N
XLogP1.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
CID 169401626

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate (CID 169400606) is ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)cc1.
What is the InChIKey of ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is RSPLHXXMDHFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-11(18)21-10-7-5-9(6-8-10)12-13(16-17-15-12)14(19)20-4-2/h5-8H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).