N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate

C20H19N5O3 — CID 135637295

IUPACN-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
SMILESC/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(C)cc2)[nH][n+]1CC(=O)c1ccccc1
InChIInChI=1S/C20H19N5O3/c1-14-8-10-15(11-9-14)12-22-25-20(28)18(19(27)21-2)24(23-25)13-17(26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H-,21,23,27,28)/b22-12+
InChIKeyOQYQZPNTSCRESN-WSDLNYQXSA-N
MW377.40 g/mol
LogP0.27
Rot. Bonds6

About N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate

N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate (PubChem CID 135637295) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate.

Molecular Properties

Compound NameN-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
PubChem CID135637295
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
SMILESC/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(C)cc2)[nH][n+]1CC(=O)c1ccccc1
InChIInChI=1S/C20H19N5O3/c1-14-8-10-15(11-9-14)12-22-25-20(28)18(19(27)21-2)24(23-25)13-17(26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H-,21,23,27,28)/b22-12+
InChIKeyOQYQZPNTSCRESN-WSDLNYQXSA-N
XLogP0.27
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919162
1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
CID 135637355
ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 43819355
ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919168
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 43819361
N-[(4-methylphenyl)methylidene]benzamide
CID 4606839
ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 53400110
(4Z)-1-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-oxo-N-propan-2-ylidene-2H-triazol-3-ium-4-carbohydrazonate
CID 177383997
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 53400038
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
CID 101476658

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate?
The IUPAC name of N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate (CID 135637295) is N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate.
What is the SMILES notation for N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate?
The canonical SMILES for N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate is C/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(C)cc2)[nH][n+]1CC(=O)c1ccccc1.
What is the InChIKey of N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate?
The InChIKey is OQYQZPNTSCRESN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-14-8-10-15(11-9-14)12-22-25-20(28)18(19(27)21-2)24(23-25)13-17(26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H-,21,23,27,28)/b22-12+.
What are the key properties of N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate?
N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate has a molecular weight of 377.40 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate is sourced from PubChem (CID 135637295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).