ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate

C21H21N3O5 — CID 169400777

IUPACethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)c2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C21H21N3O5/c1-4-27-17-12-15(18-19(23-24-22-18)21(26)28-5-2)10-11-16(17)29-20(25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyMLAZRUVKTTZXNT-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.57
Rot. Bonds7

About ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169400777) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169400777
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)c2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C21H21N3O5/c1-4-27-17-12-15(18-19(23-24-22-18)21(26)28-5-2)10-11-16(17)29-20(25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyMLAZRUVKTTZXNT-UHFFFAOYSA-N
XLogP3.57
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate (CID 169400777) is ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC(=O)c2ccc(C)cc2)c(OCC)c1.
What is the InChIKey of ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is MLAZRUVKTTZXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-27-17-12-15(18-19(23-24-22-18)21(26)28-5-2)10-11-16(17)29-20(25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.57, 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-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).