dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate

C26H26Cu2N8O12 — CID 139081457

IUPACdicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1ncn(Cc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C12H12N6.2C7H5NO4.2Cu.4H2O/c1-2-12(6-18-10-14-8-16-18)4-3-11(1)5-17-9-13-7-15-17;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-4,7-10H,5-6H2;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4
InChIKeyUCAFFXYMKGWVML-UHFFFAOYSA-J
MW769.63 g/mol
LogP-6.72
Rot. Bonds8

About dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate

dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate (PubChem CID 139081457) has the molecular formula C26H26Cu2N8O12 and a molecular weight of 769.63 g/mol. Its IUPAC name is dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate.

Molecular Properties

Compound Namedicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
PubChem CID139081457
Molecular FormulaC26H26Cu2N8O12
Molecular Weight769.63 g/mol
Exact Mass768.03
IUPAC Namedicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1ncn(Cc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C12H12N6.2C7H5NO4.2Cu.4H2O/c1-2-12(6-18-10-14-8-16-18)4-3-11(1)5-17-9-13-7-15-17;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-4,7-10H,5-6H2;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4
InChIKeyUCAFFXYMKGWVML-UHFFFAOYSA-J
XLogP-6.72
TPSA373.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.63
LogP ≤ 5-6.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
tris(pyridine-2,6-dicarboxylate);bis(ruthenium(3+))
CID 161281682
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
2,6-bis(1,2,4-triazol-1-ylmethyl)pyridine
CID 102265098
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
CID 139144002
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 45494701

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate?
The IUPAC name of dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate (CID 139081457) is dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate.
What is the SMILES notation for dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate?
The canonical SMILES for dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate is O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1ncn(Cc2ccc(Cn3cncn3)cc2)n1.
What is the InChIKey of dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate?
The InChIKey is UCAFFXYMKGWVML-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H12N6.2C7H5NO4.2Cu.4H2O/c1-2-12(6-18-10-14-8-16-18)4-3-11(1)5-17-9-13-7-15-17;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-4,7-10H,5-6H2;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4.
What are the key properties of dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate?
dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate has a molecular weight of 769.63 g/mol, XLogP of -6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate is sourced from PubChem (CID 139081457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).