zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate

C24H19N7O4Zn — CID 71593207

IUPACzinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate
SMILESC/C(=N\Nc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].[Zn+2]
InChIInChI=1S/C24H21N7O4.Zn/c1-15(19-7-3-5-9-21(19)32)25-27-24-28-26-23(17-11-13-18(14-12-17)31(34)35)30(24)29-16(2)20-8-4-6-10-22(20)33;/h3-14,32-33H,1-2H3,(H,27,28);/q;+2/p-2/b25-15+,29-16+;
InChIKeyMIFWRBKFRSVBBF-PHFGFEFUSA-L
MW534.85 g/mol
LogP3.11
Rot. Bonds7

About zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate

zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate (PubChem CID 71593207) has the molecular formula C24H19N7O4Zn and a molecular weight of 534.85 g/mol. Its IUPAC name is zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate.

Molecular Properties

Compound Namezinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate
PubChem CID71593207
Molecular FormulaC24H19N7O4Zn
Molecular Weight534.85 g/mol
Exact Mass533.08
IUPAC Namezinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate
SMILESC/C(=N\Nc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].[Zn+2]
InChIInChI=1S/C24H21N7O4.Zn/c1-15(19-7-3-5-9-21(19)32)25-27-24-28-26-23(17-11-13-18(14-12-17)31(34)35)30(24)29-16(2)20-8-4-6-10-22(20)33;/h3-14,32-33H,1-2H3,(H,27,28);/q;+2/p-2/b25-15+,29-16+;
InChIKeyMIFWRBKFRSVBBF-PHFGFEFUSA-L
XLogP3.11
TPSA156.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate?
The IUPAC name of zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate (CID 71593207) is zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate.
What is the SMILES notation for zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate?
The canonical SMILES for zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate is C/C(=N\Nc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].[Zn+2].
What is the InChIKey of zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate?
The InChIKey is MIFWRBKFRSVBBF-PHFGFEFUSA-L. The full InChI is InChI=1S/C24H21N7O4.Zn/c1-15(19-7-3-5-9-21(19)32)25-27-24-28-26-23(17-11-13-18(14-12-17)31(34)35)30(24)29-16(2)20-8-4-6-10-22(20)33;/h3-14,32-33H,1-2H3,(H,27,28);/q;+2/p-2/b25-15+,29-16+;.
What are the key properties of zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate?
zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate has a molecular weight of 534.85 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[(E)-C-methyl-N-[[5-(4-nitrophenyl)-4-[(E)-1-(2-oxidophenyl)ethylideneamino]-1,2,4-triazol-3-yl]amino]carbonimidoyl]phenolate is sourced from PubChem (CID 71593207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).