4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one

C23H25N4O3+ — CID 54253895

IUPAC4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one
SMILESCC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NN(C)C1=O
InChIInChI=1S/C23H25N4O3/c1-3-27(17-24-26(2)23(27)28)15-19-11-7-8-12-21(19)29-14-13-20-16-30-22(25-20)18-9-5-4-6-10-18/h4-12,16-17H,3,13-15H2,1-2H3/q+1
InChIKeyPYLWSVYMVITYAU-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.31
Rot. Bonds8

About 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one

4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one (PubChem CID 54253895) has the molecular formula C23H25N4O3+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one
PubChem CID54253895
Molecular FormulaC23H25N4O3+
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one
SMILESCC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NN(C)C1=O
InChIInChI=1S/C23H25N4O3/c1-3-27(17-24-26(2)23(27)28)15-19-11-7-8-12-21(19)29-14-13-20-16-30-22(25-20)18-9-5-4-6-10-18/h4-12,16-17H,3,13-15H2,1-2H3/q+1
InChIKeyPYLWSVYMVITYAU-UHFFFAOYSA-N
XLogP4.31
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one
CID 54062084
4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one
CID 54041943
2-phenyl-4-propyl-1,3-oxazole
CID 23537835
2-methylsulfonyl-1-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethanone
CID 59093125
4-methoxy-2,3-dihydroinden-1-one;4-(2-methoxyethyl)-2-phenyl-1,3-oxazole
CID 142856128
4-[(2-ethoxyphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 78767319
N-[[2-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
CID 67554465
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-(2-ethoxyphenyl)propanoate
CID 55546213

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one?
The IUPAC name of 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one (CID 54253895) is 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one?
The canonical SMILES for 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one is CC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NN(C)C1=O.
What is the InChIKey of 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one?
The InChIKey is PYLWSVYMVITYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N4O3/c1-3-27(17-24-26(2)23(27)28)15-19-11-7-8-12-21(19)29-14-13-20-16-30-22(25-20)18-9-5-4-6-10-18/h4-12,16-17H,3,13-15H2,1-2H3/q+1.
What are the key properties of 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one?
4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one has a molecular weight of 405.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,2,4-triazol-4-ium-3-one is sourced from PubChem (CID 54253895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).