1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide

C12H13FN5O2+ — CID 53400038

IUPAC1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=O)c1c(=O)n(N=Cc2ccc(F)cc2)[nH][n+]1C
InChIInChI=1S/C12H12FN5O2/c1-14-11(19)10-12(20)18(16-17(10)2)15-7-8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H-,14,16,19,20)/p+1
InChIKeyKAEBNUKGXHXWMD-UHFFFAOYSA-O
MW278.27 g/mol
LogP-0.62
Rot. Bonds3

About 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide

1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide (PubChem CID 53400038) has the molecular formula C12H13FN5O2+ and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
PubChem CID53400038
Molecular FormulaC12H13FN5O2+
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=O)c1c(=O)n(N=Cc2ccc(F)cc2)[nH][n+]1C
InChIInChI=1S/C12H12FN5O2/c1-14-11(19)10-12(20)18(16-17(10)2)15-7-8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H-,14,16,19,20)/p+1
InChIKeyKAEBNUKGXHXWMD-UHFFFAOYSA-O
XLogP-0.62
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide 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

1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919169
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 43819361
3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919170
1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
CID 135637355
ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 53400110
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N'-[(Z)-(4-fluorophenyl)methylideneamino]-N-methyloxamide
CID 94844116
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
N-[(4-fluorophenyl)methylideneamino]-2-propan-2-yloxybenzamide
CID 5052209

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide (CID 53400038) is 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide is CNC(=O)c1c(=O)n(N=Cc2ccc(F)cc2)[nH][n+]1C.
What is the InChIKey of 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The InChIKey is KAEBNUKGXHXWMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12FN5O2/c1-14-11(19)10-12(20)18(16-17(10)2)15-7-8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H-,14,16,19,20)/p+1.
What are the key properties of 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide has a molecular weight of 278.27 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide is sourced from PubChem (CID 53400038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).