trizinc;2H-benzotriazole;diphosphate

C6H5N3O8P2Zn3 — CID 159936185

IUPACtrizinc;2H-benzotriazole;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.2H3O4P.3Zn/c1-2-4-6-5(3-1)7-9-8-6;2*1-5(2,3)4;;;/h1-4H,(H,7,8,9);2*(H3,1,2,3,4);;;/q;;;3*+2/p-6
InChIKeyOAGXUZWVNJMKKU-UHFFFAOYSA-H
MW505.24 g/mol
LogP-4.70
Rot. Bonds

About trizinc;2H-benzotriazole;diphosphate

trizinc;2H-benzotriazole;diphosphate (PubChem CID 159936185) has the molecular formula C6H5N3O8P2Zn3 and a molecular weight of 505.24 g/mol. Its IUPAC name is trizinc;2H-benzotriazole;diphosphate.

Molecular Properties

Compound Nametrizinc;2H-benzotriazole;diphosphate
PubChem CID159936185
Molecular FormulaC6H5N3O8P2Zn3
Molecular Weight505.24 g/mol
Exact Mass500.74
IUPAC Nametrizinc;2H-benzotriazole;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.2H3O4P.3Zn/c1-2-4-6-5(3-1)7-9-8-6;2*1-5(2,3)4;;;/h1-4H,(H,7,8,9);2*(H3,1,2,3,4);;;/q;;;3*+2/p-6
InChIKeyOAGXUZWVNJMKKU-UHFFFAOYSA-H
XLogP-4.70
TPSA214.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.24
LogP ≤ 5-4.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trizinc;2H-benzotriazole;diphosphate?
The IUPAC name of trizinc;2H-benzotriazole;diphosphate (CID 159936185) is trizinc;2H-benzotriazole;diphosphate.
What is the SMILES notation for trizinc;2H-benzotriazole;diphosphate?
The canonical SMILES for trizinc;2H-benzotriazole;diphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].c1ccc2n[nH]nc2c1.
What is the InChIKey of trizinc;2H-benzotriazole;diphosphate?
The InChIKey is OAGXUZWVNJMKKU-UHFFFAOYSA-H. The full InChI is InChI=1S/C6H5N3.2H3O4P.3Zn/c1-2-4-6-5(3-1)7-9-8-6;2*1-5(2,3)4;;;/h1-4H,(H,7,8,9);2*(H3,1,2,3,4);;;/q;;;3*+2/p-6.
What are the key properties of trizinc;2H-benzotriazole;diphosphate?
trizinc;2H-benzotriazole;diphosphate has a molecular weight of 505.24 g/mol, XLogP of -4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;2H-benzotriazole;diphosphate is sourced from PubChem (CID 159936185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).