copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate

C16H28CuN14O6 — CID 139059520

IUPACcopper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate
SMILESCCn1cncn1.CCn1cncn1.CCn1cncn1.CCn1cncn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/4C4H7N3.Cu.2NO3/c4*1-2-7-4-5-3-6-7;;2*2-1(3)4/h4*3-4H,2H2,1H3;;;/q;;;;+2;2*-1
InChIKeyAMHFPAARULHMHJ-UHFFFAOYSA-N
MW576.04 g/mol
LogP0.71
Rot. Bonds4

About copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate

copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate (PubChem CID 139059520) has the molecular formula C16H28CuN14O6 and a molecular weight of 576.04 g/mol. Its IUPAC name is copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate.

Molecular Properties

Compound Namecopper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate
PubChem CID139059520
Molecular FormulaC16H28CuN14O6
Molecular Weight576.04 g/mol
Exact Mass575.16
IUPAC Namecopper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate
SMILESCCn1cncn1.CCn1cncn1.CCn1cncn1.CCn1cncn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/4C4H7N3.Cu.2NO3/c4*1-2-7-4-5-3-6-7;;2*2-1(3)4/h4*3-4H,2H2,1H3;;;/q;;;;+2;2*-1
InChIKeyAMHFPAARULHMHJ-UHFFFAOYSA-N
XLogP0.71
TPSA255.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1,2,4-triazole;1,3-oxazole
CID 175310584
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
1,2,4-triazol-1-ylmethylphosphane
CID 67877171
1,2,4-triazol-1-ylmethylsilane
CID 123456022
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
1-(2-ethylsulfanylethyl)-1,2,4-triazole
CID 115773467
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
N,N-dimethyl-1-(1,2,4-triazol-1-yl)methanamine;vanadium
CID 161276001
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729

Frequently Asked Questions

What is the IUPAC name of copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate?
The IUPAC name of copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate (CID 139059520) is copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate.
What is the SMILES notation for copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate?
The canonical SMILES for copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate is CCn1cncn1.CCn1cncn1.CCn1cncn1.CCn1cncn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate?
The InChIKey is AMHFPAARULHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H7N3.Cu.2NO3/c4*1-2-7-4-5-3-6-7;;2*2-1(3)4/h4*3-4H,2H2,1H3;;;/q;;;;+2;2*-1.
What are the key properties of copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate?
copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate has a molecular weight of 576.04 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(1-ethyl-1,2,4-triazole);dinitrate is sourced from PubChem (CID 139059520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).