1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate

C12H12ClN5O2 — CID 135637355

IUPAC1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
SMILESC/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1C
InChIInChI=1S/C12H12ClN5O2/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)/b15-7+
InChIKeyUPQUTDNBWCZDPQ-VIZOYTHASA-N
MW293.71 g/mol
LogP-0.73
Rot. Bonds3

About 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate

1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate (PubChem CID 135637355) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate.

Molecular Properties

Compound Name1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
PubChem CID135637355
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
SMILESC/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1C
InChIInChI=1S/C12H12ClN5O2/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)/b15-7+
InChIKeyUPQUTDNBWCZDPQ-VIZOYTHASA-N
XLogP-0.73
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate?
The IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate (CID 135637355) is 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate.
What is the SMILES notation for 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate?
The canonical SMILES for 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate is C/N=C(\[O-])c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1C.
What is the InChIKey of 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate?
The InChIKey is UPQUTDNBWCZDPQ-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12ClN5O2/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)/b15-7+.
What are the key properties of 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate?
1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate has a molecular weight of 293.71 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate is sourced from PubChem (CID 135637355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).