azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate

C13H18N7S2Zn2-3 — CID 50922150

IUPACazanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate
SMILESCc1n[nH]c(C)c1Cc1c(C)n[nH]c1C.N#C[S-].N#C[S-].[NH2-].[Zn].[Zn]
InChIInChI=1S/C11H16N4.2CHNS.H2N.2Zn/c1-6-10(7(2)13-12-6)5-11-8(3)14-15-9(11)4;2*2-1-3;;;/h5H2,1-4H3,(H,12,13)(H,14,15);2*3H;1H2;;/q;;;-1;;/p-2
InChIKeyMZZOWAZGMZKPCJ-UHFFFAOYSA-L
MW467.25 g/mol
LogP2.70
Rot. Bonds2

About azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate

azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate (PubChem CID 50922150) has the molecular formula C13H18N7S2Zn2-3 and a molecular weight of 467.25 g/mol. Its IUPAC name is azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate.

Molecular Properties

Compound Nameazanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate
PubChem CID50922150
Molecular FormulaC13H18N7S2Zn2-3
Molecular Weight467.25 g/mol
Exact Mass463.97
IUPAC Nameazanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate
SMILESCc1n[nH]c(C)c1Cc1c(C)n[nH]c1C.N#C[S-].N#C[S-].[NH2-].[Zn].[Zn]
InChIInChI=1S/C11H16N4.2CHNS.H2N.2Zn/c1-6-10(7(2)13-12-6)5-11-8(3)14-15-9(11)4;2*2-1-3;;;/h5H2,1-4H3,(H,12,13)(H,14,15);2*3H;1H2;;/q;;;-1;;/p-2
InChIKeyMZZOWAZGMZKPCJ-UHFFFAOYSA-L
XLogP2.70
TPSA138.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate?
The IUPAC name of azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate (CID 50922150) is azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate.
What is the SMILES notation for azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate?
The canonical SMILES for azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate is Cc1n[nH]c(C)c1Cc1c(C)n[nH]c1C.N#C[S-].N#C[S-].[NH2-].[Zn].[Zn].
What is the InChIKey of azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate?
The InChIKey is MZZOWAZGMZKPCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16N4.2CHNS.H2N.2Zn/c1-6-10(7(2)13-12-6)5-11-8(3)14-15-9(11)4;2*2-1-3;;;/h5H2,1-4H3,(H,12,13)(H,14,15);2*3H;1H2;;/q;;;-1;;/p-2.
What are the key properties of azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate?
azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate has a molecular weight of 467.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate is sourced from PubChem (CID 50922150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).