ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate

C16H19N3O5 — CID 169400780

IUPACethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)c(OCC)c1
InChIInChI=1S/C16H19N3O5/c1-4-13(20)24-11-8-7-10(9-12(11)22-5-2)14-15(18-19-17-14)16(21)23-6-3/h7-9H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyCWIHWCWDBHRDCN-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.36
Rot. Bonds7

About ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400780) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400780
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)c(OCC)c1
InChIInChI=1S/C16H19N3O5/c1-4-13(20)24-11-8-7-10(9-12(11)22-5-2)14-15(18-19-17-14)16(21)23-6-3/h7-9H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyCWIHWCWDBHRDCN-UHFFFAOYSA-N
XLogP2.36
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169401902
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400888
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate (CID 169400780) is ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)CC)c(OCC)c1.
What is the InChIKey of ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is CWIHWCWDBHRDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-13(20)24-11-8-7-10(9-12(11)22-5-2)14-15(18-19-17-14)16(21)23-6-3/h7-9H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).