copper;tetrakis(1-methylbenzotriazole);hydrate

C28H30CuN12O+2 — CID 5259674

IUPACcopper;tetrakis(1-methylbenzotriazole);hydrate
SMILESCn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.O.[Cu+2]
InChIInChI=1S/4C7H7N3.Cu.H2O/c4*1-10-7-5-3-2-4-6(7)8-9-10;;/h4*2-5H,1H3;;1H2/q;;;;+2;
InChIKeyNLZUHHVVKGXSEY-UHFFFAOYSA-N
MW614.18 g/mol
LogP3.05
Rot. Bonds

About copper;tetrakis(1-methylbenzotriazole);hydrate

copper;tetrakis(1-methylbenzotriazole);hydrate (PubChem CID 5259674) has the molecular formula C28H30CuN12O+2 and a molecular weight of 614.18 g/mol. Its IUPAC name is copper;tetrakis(1-methylbenzotriazole);hydrate.

Molecular Properties

Compound Namecopper;tetrakis(1-methylbenzotriazole);hydrate
PubChem CID5259674
Molecular FormulaC28H30CuN12O+2
Molecular Weight614.18 g/mol
Exact Mass613.20
IUPAC Namecopper;tetrakis(1-methylbenzotriazole);hydrate
SMILESCn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.O.[Cu+2]
InChIInChI=1S/4C7H7N3.Cu.H2O/c4*1-10-7-5-3-2-4-6(7)8-9-10;;/h4*2-5H,1H3;;1H2/q;;;;+2;
InChIKeyNLZUHHVVKGXSEY-UHFFFAOYSA-N
XLogP3.05
TPSA154.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze copper;tetrakis(1-methylbenzotriazole);hydrate 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

CID 68739763
CID 68739763
1-(aziridin-1-yl)benzotriazole
CID 137470324
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752853
tris(benzotriazol-1-yl)borane
CID 101187740
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
benzotriazole-1-carbonitrile
CID 854385
methane;1-methoxybenzotriazole
CID 161160564
6-iodo-1-methylbenzotriazole
CID 121232021
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
ethane;1-methyltriazolo[4,5-c]pyridine
CID 142555697
5-iodo-1-methylbenzotriazole
CID 10061094

Frequently Asked Questions

What is the IUPAC name of copper;tetrakis(1-methylbenzotriazole);hydrate?
The IUPAC name of copper;tetrakis(1-methylbenzotriazole);hydrate (CID 5259674) is copper;tetrakis(1-methylbenzotriazole);hydrate.
What is the SMILES notation for copper;tetrakis(1-methylbenzotriazole);hydrate?
The canonical SMILES for copper;tetrakis(1-methylbenzotriazole);hydrate is Cn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.Cn1nnc2ccccc21.O.[Cu+2].
What is the InChIKey of copper;tetrakis(1-methylbenzotriazole);hydrate?
The InChIKey is NLZUHHVVKGXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H7N3.Cu.H2O/c4*1-10-7-5-3-2-4-6(7)8-9-10;;/h4*2-5H,1H3;;1H2/q;;;;+2;.
What are the key properties of copper;tetrakis(1-methylbenzotriazole);hydrate?
copper;tetrakis(1-methylbenzotriazole);hydrate has a molecular weight of 614.18 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(1-methylbenzotriazole);hydrate is sourced from PubChem (CID 5259674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).