(E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C21H22Cl2N4O2 — CID 6897918

About (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6897918) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
• PubChem CID: 6897918
• Molecular Formula: C21H22Cl2N4O2
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.11
• IUPAC Name: (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
• SMILES: CC(C)(C)c1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1
• InChI: InChI=1S/C21H22Cl2N4O2/c1-21(2,3)16-4-6-18(7-5-16)28-8-9-29-20-15(10-17(22)11-19(20)23)12-26-27-13-24-25-14-27/h4-7,10-14H,8-9H2,1-3H3/b26-12+
• InChIKey: DIDRWKWNKRMPHQ-RPPGKUMJSA-N
• XLogP: 5.22
• TPSA: 61.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The IUPAC name of (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6897918) is (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

What is the SMILES notation for (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The canonical SMILES for (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is CC(C)(C)c1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1.

What is the InChIKey of (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?

The InChIKey is DIDRWKWNKRMPHQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-21(2,3)16-4-6-18(7-5-16)28-8-9-29-20-15(10-17(22)11-19(20)23)12-26-27-13-24-25-14-27/h4-7,10-14H,8-9H2,1-3H3/b26-12+.

What are the key properties of (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?

(E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 433.34 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6897918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).