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

C12H13ClN5O2+ — CID 92919169

IUPAC1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=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)/p+1/b15-7-
InChIKeyUPQUTDNBWCZDPQ-CHHVJCJISA-O
MW294.72 g/mol
LogP-0.10
Rot. Bonds3

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

1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide (PubChem CID 92919169) has the molecular formula C12H13ClN5O2+ and a molecular weight of 294.72 g/mol. Its IUPAC name is 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
PubChem CID92919169
Molecular FormulaC12H13ClN5O2+
Molecular Weight294.72 g/mol
Exact Mass294.08
IUPAC Name1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCNC(=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)/p+1/b15-7-
InChIKeyUPQUTDNBWCZDPQ-CHHVJCJISA-O
XLogP-0.10
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 5-0.10
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

1-[(4-fluorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 53400038
1-[(E)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboximidate
CID 135637355
3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919170
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 43819361
ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919168
4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
CID 6612503
N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
CID 92917003
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 6026682
ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 43819355
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
1-amino-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 88822075

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The IUPAC name of 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide (CID 92919169) is 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide.
What is the SMILES notation for 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The canonical SMILES for 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide is CNC(=O)c1c(=O)n(/N=C\c2ccc(Cl)cc2)[nH][n+]1C.
What is the InChIKey of 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
The InChIKey is UPQUTDNBWCZDPQ-CHHVJCJISA-O. 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)/p+1/b15-7-.
What are the key properties of 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide?
1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide has a molecular weight of 294.72 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide is sourced from PubChem (CID 92919169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).