dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)

C16H16Cl2N8NiO2 — CID 139238850

IUPACdichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)
SMILESCc1ccoc1/C=N/c1ncn[nH]1.Cc1ccoc1/C=N/c1ncn[nH]1.Cl[Ni]Cl
InChIInChI=1S/2C8H8N4O.2ClH.Ni/c2*1-6-2-3-13-7(6)4-9-8-10-5-11-12-8;;;/h2*2-5H,1H3,(H,10,11,12);2*1H;/q;;;;+2/p-2/b2*9-4+;;;
InChIKeyAHAFRWMUYCJBOG-SJSVRFFESA-L
MW481.96 g/mol
LogP4.29
Rot. Bonds4

About dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)

dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) (PubChem CID 139238850) has the molecular formula C16H16Cl2N8NiO2 and a molecular weight of 481.96 g/mol. Its IUPAC name is dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine).

Molecular Properties

Compound Namedichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)
PubChem CID139238850
Molecular FormulaC16H16Cl2N8NiO2
Molecular Weight481.96 g/mol
Exact Mass480.01
IUPAC Namedichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)
SMILESCc1ccoc1/C=N/c1ncn[nH]1.Cc1ccoc1/C=N/c1ncn[nH]1.Cl[Ni]Cl
InChIInChI=1S/2C8H8N4O.2ClH.Ni/c2*1-6-2-3-13-7(6)4-9-8-10-5-11-12-8;;;/h2*2-5H,1H3,(H,10,11,12);2*1H;/q;;;;+2/p-2/b2*9-4+;;;
InChIKeyAHAFRWMUYCJBOG-SJSVRFFESA-L
XLogP4.29
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)?
The IUPAC name of dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) (CID 139238850) is dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine).
What is the SMILES notation for dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)?
The canonical SMILES for dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) is Cc1ccoc1/C=N/c1ncn[nH]1.Cc1ccoc1/C=N/c1ncn[nH]1.Cl[Ni]Cl.
What is the InChIKey of dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)?
The InChIKey is AHAFRWMUYCJBOG-SJSVRFFESA-L. The full InChI is InChI=1S/2C8H8N4O.2ClH.Ni/c2*1-6-2-3-13-7(6)4-9-8-10-5-11-12-8;;;/h2*2-5H,1H3,(H,10,11,12);2*1H;/q;;;;+2/p-2/b2*9-4+;;;.
What are the key properties of dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine)?
dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) has a molecular weight of 481.96 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloronickel;bis((E)-1-(3-methylfuran-2-yl)-N-(1H-1,2,4-triazol-5-yl)methanimine) is sourced from PubChem (CID 139238850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).