ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate

C25H20N4O3 — CID 141433870

IUPACethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(Cn3c4cccc(=O)c-4cc4ccccc43)nn2)cc1
InChIInChI=1S/C25H20N4O3/c1-2-32-25(31)17-10-12-20(13-11-17)29-16-19(26-27-29)15-28-22-7-4-3-6-18(22)14-21-23(28)8-5-9-24(21)30/h3-14,16H,2,15H2,1H3
InChIKeyXJIULQNMWCVTMW-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.91
Rot. Bonds5

About ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate

ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate (PubChem CID 141433870) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate
PubChem CID141433870
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Nameethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(Cn3c4cccc(=O)c-4cc4ccccc43)nn2)cc1
InChIInChI=1S/C25H20N4O3/c1-2-32-25(31)17-10-12-20(13-11-17)29-16-19(26-27-29)15-28-22-7-4-3-6-18(22)14-21-23(28)8-5-9-24(21)30/h3-14,16H,2,15H2,1H3
InChIKeyXJIULQNMWCVTMW-UHFFFAOYSA-N
XLogP3.91
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
CID 139205006
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 1-formylindole-5-carboxylate
CID 139975474
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carboxylate
CID 58307058
ethyl 1,2-dicarbamoylindole-6-carboxylate
CID 174698877
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
2-methyl-1-[(1-methyltriazol-4-yl)methyl]indole
CID 107054349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate (CID 141433870) is ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(Cn3c4cccc(=O)c-4cc4ccccc43)nn2)cc1.
What is the InChIKey of ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate?
The InChIKey is XJIULQNMWCVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-32-25(31)17-10-12-20(13-11-17)29-16-19(26-27-29)15-28-22-7-4-3-6-18(22)14-21-23(28)8-5-9-24(21)30/h3-14,16H,2,15H2,1H3.
What are the key properties of ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate?
ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate has a molecular weight of 424.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 141433870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).