zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)

C28H20N18Zn — CID 139062531

IUPACzinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)
SMILESN#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Zn+2]
InChIInChI=1S/2C12H10N6.2C2N3.Zn/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyPJOCOPYJYZVDTM-UHFFFAOYSA-N
MW673.98 g/mol
LogP2.65
Rot. Bonds4

About zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)

zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine) (PubChem CID 139062531) has the molecular formula C28H20N18Zn and a molecular weight of 673.98 g/mol. Its IUPAC name is zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine).

Molecular Properties

Compound Namezinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)
PubChem CID139062531
Molecular FormulaC28H20N18Zn
Molecular Weight673.98 g/mol
Exact Mass672.14
IUPAC Namezinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)
SMILESN#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Zn+2]
InChIInChI=1S/2C12H10N6.2C2N3.Zn/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyPJOCOPYJYZVDTM-UHFFFAOYSA-N
XLogP2.65
TPSA281.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Platinum(2+);bis(3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine)
CID 155809276
Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
CID 142576013
Bis(dimethyl(phenyl)phosphanium);osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);hydrate
CID 168338208
Iridium;3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426408
1-[(5-Fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567818
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567832
Bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567834
2-(2,4-Difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567868
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
CID 58771573
1,3-Difluorobenzene-5-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine;5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
CID 58771579
Methanone;osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 58788801
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
CID 59167574

Frequently Asked Questions

What is the IUPAC name of zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)?
The IUPAC name of zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine) (CID 139062531) is zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine).
What is the SMILES notation for zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)?
The canonical SMILES for zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine) is N#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Zn+2].
What is the InChIKey of zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)?
The InChIKey is PJOCOPYJYZVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N6.2C2N3.Zn/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2.
What are the key properties of zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine)?
zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine) has a molecular weight of 673.98 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine) is sourced from PubChem (CID 139062531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).