ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate

C14H17N4O4+ — CID 53400110

IUPACethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(N=Cc2ccc(OC)cc2)[nH][n+]1C
InChIInChI=1S/C14H16N4O4/c1-4-22-14(20)12-13(19)18(16-17(12)2)15-9-10-5-7-11(21-3)8-6-10/h5-9H,4H2,1-3H3/p+1
InChIKeyGDOMYKRAIRJGES-UHFFFAOYSA-O
MW305.31 g/mol
LogP0.07
Rot. Bonds5

About ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate (PubChem CID 53400110) has the molecular formula C14H17N4O4+ and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
PubChem CID53400110
Molecular FormulaC14H17N4O4+
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Nameethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(N=Cc2ccc(OC)cc2)[nH][n+]1C
InChIInChI=1S/C14H16N4O4/c1-4-22-14(20)12-13(19)18(16-17(12)2)15-9-10-5-7-11(21-3)8-6-10/h5-9H,4H2,1-3H3/p+1
InChIKeyGDOMYKRAIRJGES-UHFFFAOYSA-O
XLogP0.07
TPSA89.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919162
1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919169
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
CID 1499955
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
N-(4-ethoxycarbonylphenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 14450679
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate (CID 53400110) is ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate is CCOC(=O)c1c(=O)n(N=Cc2ccc(OC)cc2)[nH][n+]1C.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate?
The InChIKey is GDOMYKRAIRJGES-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O4/c1-4-22-14(20)12-13(19)18(16-17(12)2)15-9-10-5-7-11(21-3)8-6-10/h5-9H,4H2,1-3H3/p+1.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate is sourced from PubChem (CID 53400110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).