ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate

C19H19N7O3 — CID 169401900

IUPACethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(-c2noc(Cn3ccnc3CC)n2)c1
InChIInChI=1S/C19H19N7O3/c1-3-14-20-8-9-26(14)11-15-21-18(24-29-15)13-7-5-6-12(10-13)16-17(23-25-22-16)19(27)28-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,23,25)
InChIKeyOZEYTLOBLRPCNP-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.51
Rot. Bonds7

About ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401900) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169401900
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Nameethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(-c2noc(Cn3ccnc3CC)n2)c1
InChIInChI=1S/C19H19N7O3/c1-3-14-20-8-9-26(14)11-15-21-18(24-29-15)13-7-5-6-12(10-13)16-17(23-25-22-16)19(27)28-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,23,25)
InChIKeyOZEYTLOBLRPCNP-UHFFFAOYSA-N
XLogP2.51
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate with MolForge

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Related Compounds

3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
methyl (2E)-2-[(2Z)-2-[[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927256
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
CID 169400838
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
CID 169401310
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate (CID 169401900) is ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(-c2noc(Cn3ccnc3CC)n2)c1.
What is the InChIKey of ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is OZEYTLOBLRPCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-3-14-20-8-9-26(14)11-15-21-18(24-29-15)13-7-5-6-12(10-13)16-17(23-25-22-16)19(27)28-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).