3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide

C18H17ClN5O2+ — CID 43819361

IUPAC3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=O)c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1
InChIInChI=1S/C18H16ClN5O2/c1-20-17(25)16-18(26)24(21-11-13-7-9-15(19)10-8-13)22-23(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H-,20,22,25,26)/p+1/b21-11+
InChIKeyHJTKQXMDYPAIRR-SRZZPIQSSA-O
MW370.82 g/mol
LogP1.41
Rot. Bonds5

About 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide

3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide (PubChem CID 43819361) has the molecular formula C18H17ClN5O2+ and a molecular weight of 370.82 g/mol. Its IUPAC name is 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
PubChem CID43819361
Molecular FormulaC18H17ClN5O2+
Molecular Weight370.82 g/mol
Exact Mass370.11
IUPAC Name3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=O)c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1
InChIInChI=1S/C18H16ClN5O2/c1-20-17(25)16-18(26)24(21-11-13-7-9-15(19)10-8-13)22-23(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H-,20,22,25,26)/p+1/b21-11+
InChIKeyHJTKQXMDYPAIRR-SRZZPIQSSA-O
XLogP1.41
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 51.41
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'}

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Related Compounds

3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919170
ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919168
1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919169
1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 53400038
N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
CID 92917003
1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
CID 135637355
N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
CID 135637295
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
1-benzyl-N-[(Z)-(4-ethylphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523905
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
CID 6612503

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The IUPAC name of 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide (CID 43819361) is 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide.
What is the SMILES notation for 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The canonical SMILES for 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide is CNC(=O)c1c(=O)n(/N=C/c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The InChIKey is HJTKQXMDYPAIRR-SRZZPIQSSA-O. The full InChI is InChI=1S/C18H16ClN5O2/c1-20-17(25)16-18(26)24(21-11-13-7-9-15(19)10-8-13)22-23(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H-,20,22,25,26)/p+1/b21-11+.
What are the key properties of 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide has a molecular weight of 370.82 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide is sourced from PubChem (CID 43819361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).