4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one

C24H27N4O3+ — CID 54062084

IUPAC4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one
SMILESCCCC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O
InChIInChI=1S/C24H26N4O3/c1-2-3-14-28(18-25-27-24(28)29)16-20-11-7-8-12-22(20)30-15-13-21-17-31-23(26-21)19-9-5-4-6-10-19/h4-12,17-18H,2-3,13-16H2,1H3/p+1
InChIKeyYINAQSQLYTUURD-UHFFFAOYSA-O
MW419.51 g/mol
LogP4.75
Rot. Bonds10

About 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one

4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one (PubChem CID 54062084) has the molecular formula C24H27N4O3+ and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one.

Molecular Properties

Compound Name4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one
PubChem CID54062084
Molecular FormulaC24H27N4O3+
Molecular Weight419.51 g/mol
Exact Mass419.21
IUPAC Name4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one
SMILESCCCC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O
InChIInChI=1S/C24H26N4O3/c1-2-3-14-28(18-25-27-24(28)29)16-20-11-7-8-12-22(20)30-15-13-21-17-31-23(26-21)19-9-5-4-6-10-19/h4-12,17-18H,2-3,13-16H2,1H3/p+1
InChIKeyYINAQSQLYTUURD-UHFFFAOYSA-O
XLogP4.75
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
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
4-methoxy-2,3-dihydroinden-1-one;4-(2-methoxyethyl)-2-phenyl-1,3-oxazole
CID 142856128
2-(4-methylphenyl)-4-[(2-propoxyphenoxy)methyl]-1,3-oxazole
CID 55542490
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-(2-ethoxyphenyl)propanoate
CID 55546213
ethyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 15567335

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one?
The IUPAC name of 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) is 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one.
What is the SMILES notation for 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one?
The canonical SMILES for 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one is CCCC[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O.
What is the InChIKey of 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one?
The InChIKey is YINAQSQLYTUURD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N4O3/c1-2-3-14-28(18-25-27-24(28)29)16-20-11-7-8-12-22(20)30-15-13-21-17-31-23(26-21)19-9-5-4-6-10-19/h4-12,17-18H,2-3,13-16H2,1H3/p+1.
What are the key properties of 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one?
4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one has a molecular weight of 419.51 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazol-4-ium-5-one is sourced from PubChem (CID 54062084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).