3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate

C14H16N4O4 — CID 53400044

IUPAC3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate
SMILESCCOC(=O)c1c([O-])n(N)n[n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O4/c1-3-22-14(21)12-13(20)18(15)16-17(12)8-11(19)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2-,15,16,20,21)
InChIKeyYGAPLBIEOGWPFZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP-0.67
Rot. Bonds5

About 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate

3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate (PubChem CID 53400044) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate.

Molecular Properties

Compound Name3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate
PubChem CID53400044
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate
SMILESCCOC(=O)c1c([O-])n(N)n[n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O4/c1-3-22-14(21)12-13(20)18(15)16-17(12)8-11(19)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2-,15,16,20,21)
InChIKeyYGAPLBIEOGWPFZ-UHFFFAOYSA-N
XLogP-0.67
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
CID 137183917
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919162
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl benzoate;toluene
CID 23150750

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate?
The IUPAC name of 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate (CID 53400044) is 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate.
What is the SMILES notation for 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate?
The canonical SMILES for 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate is CCOC(=O)c1c([O-])n(N)n[n+]1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate?
The InChIKey is YGAPLBIEOGWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-3-22-14(21)12-13(20)18(15)16-17(12)8-11(19)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2-,15,16,20,21).
What are the key properties of 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate?
3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate has a molecular weight of 304.31 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate is sourced from PubChem (CID 53400044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).