(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C21H23ClN4O2 — CID 5344958

IUPAC(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12-16H,3,10-11H2,1-2H3/b25-13+
InChIKeyDLQFXDYTUCWLFI-DHRITJCHSA-N
MW398.89 g/mol
LogP4.78
Rot. Bonds9

About (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5344958) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5344958
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12-16H,3,10-11H2,1-2H3/b25-13+
InChIKeyDLQFXDYTUCWLFI-DHRITJCHSA-N
XLogP4.78
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9554679
N-[(E)-{2-[2-(2-methoxyphenoxy)ethoxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5344928
N-{4-[(2-chlorobenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 5349932
(E)-1-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6860749
N-{(E)-[2-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6894661
N-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methyl]-1,2,4-triazol-4-amine
CID 155553350
N-[(E)-(3-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350236
N-[2-(benzyloxy)-3-methoxybenzylidene]-4H-1,2,4-triazol-4-amine
CID 6858685
N-{2-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorobenzylidene}-4H-1,2,4-triazol-4-amine
CID 6897918
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3,5-dichlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9586645

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5344958) is (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is CCC(C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is DLQFXDYTUCWLFI-DHRITJCHSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12-16H,3,10-11H2,1-2H3/b25-13+.
What are the key properties of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 398.89 g/mol, XLogP of 4.78, 9 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-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5344958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).