copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate

C58H84Cl4CuN14O18 — CID 139204318

About copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate

copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate (PubChem CID 139204318) has the molecular formula C58H84Cl4CuN14O18 and a molecular weight of 1470.75 g/mol. Its IUPAC name is copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate.

Molecular Properties

• Compound Name: copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
• PubChem CID: 139204318
• Molecular Formula: C58H84Cl4CuN14O18
• Molecular Weight: 1470.75 g/mol
• Exact Mass: 1467.41
• IUPAC Name: copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
• SMILES: CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1.CO.CO.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
• InChI: InChI=1S/4C14H18ClN3O2.2CH4O.Cu.2NO3.2H2O/c4*1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;2*1-2;;2*2-1(3)4;;/h4*4-9,12-13,19H,1-3H3;2*2H,1H3;;;;2*1H2/q;;;;;;+2;2*-1;;/t4*12-,13-;;;;;;;/m1100......./s1
• InChIKey: DKFQDSREHFKNTC-SBSWREMISA-N
• XLogP: 8.75
• TPSA: 476.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.75
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate?

The IUPAC name of copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate (CID 139204318) is copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate.

What is the SMILES notation for copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate?

The canonical SMILES for copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate is CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1.CO.CO.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].

What is the InChIKey of copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate?

The InChIKey is DKFQDSREHFKNTC-SBSWREMISA-N. The full InChI is InChI=1S/4C14H18ClN3O2.2CH4O.Cu.2NO3.2H2O/c4*1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;2*1-2;;2*2-1(3)4;;/h4*4-9,12-13,19H,1-3H3;2*2H,1H3;;;;2*1H2/q;;;;;;+2;2*-1;;/t4*12-,13-;;;;;;;/m1100......./s1.

What are the key properties of copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate?

copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate has a molecular weight of 1470.75 g/mol, XLogP of 8.75, 16 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate is sourced from PubChem (CID 139204318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).