1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron

C24H21Cl2FeN5 — CID 18719288

IUPAC1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron
SMILESCc1ccc(/N=C/c2nc(/C=N/c3ccccc3)n(Cc3ccccc3)n2)cc1.Cl[Fe]Cl
InChIInChI=1S/C24H21N5.2ClH.Fe/c1-19-12-14-22(15-13-19)25-16-23-27-24(17-26-21-10-6-3-7-11-21)29(28-23)18-20-8-4-2-5-9-20;;;/h2-17H,18H2,1H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;
InChIKeyKNAHNLAQJHXFSL-DCUYYPNWSA-L
MW506.22 g/mol
LogP6.51
Rot. Bonds6

About 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron

1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron (PubChem CID 18719288) has the molecular formula C24H21Cl2FeN5 and a molecular weight of 506.22 g/mol. Its IUPAC name is 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron.

Molecular Properties

Compound Name1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron
PubChem CID18719288
Molecular FormulaC24H21Cl2FeN5
Molecular Weight506.22 g/mol
Exact Mass505.05
IUPAC Name1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron
SMILESCc1ccc(/N=C/c2nc(/C=N/c3ccccc3)n(Cc3ccccc3)n2)cc1.Cl[Fe]Cl
InChIInChI=1S/C24H21N5.2ClH.Fe/c1-19-12-14-22(15-13-19)25-16-23-27-24(17-26-21-10-6-3-7-11-21)29(28-23)18-20-8-4-2-5-9-20;;;/h2-17H,18H2,1H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;
InChIKeyKNAHNLAQJHXFSL-DCUYYPNWSA-L
XLogP6.51
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.22
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron?
The IUPAC name of 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron (CID 18719288) is 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron.
What is the SMILES notation for 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron?
The canonical SMILES for 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron is Cc1ccc(/N=C/c2nc(/C=N/c3ccccc3)n(Cc3ccccc3)n2)cc1.Cl[Fe]Cl.
What is the InChIKey of 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron?
The InChIKey is KNAHNLAQJHXFSL-DCUYYPNWSA-L. The full InChI is InChI=1S/C24H21N5.2ClH.Fe/c1-19-12-14-22(15-13-19)25-16-23-27-24(17-26-21-10-6-3-7-11-21)29(28-23)18-20-8-4-2-5-9-20;;;/h2-17H,18H2,1H3;2*1H;/q;;;+2/p-2/b25-16+,26-17+;;;.
What are the key properties of 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron?
1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron has a molecular weight of 506.22 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-(phenyliminomethyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)methanimine;dichloroiron is sourced from PubChem (CID 18719288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).