(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C21H23ClN4O2 — CID 134138039

IUPAC(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCC(C)c1ccc(OCCOc2c(Cl)cccc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-16(2)17-7-9-19(10-8-17)27-11-12-28-21-18(5-4-6-20(21)22)13-25-26-14-23-24-15-26/h4-10,13-16H,3,11-12H2,1-2H3/b25-13+
InChIKeyAWJLQVPEBFEQOL-DHRITJCHSA-N
MW398.89 g/mol
LogP4.78
Rot. Bonds9

About (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 134138039) 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]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID134138039
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCC(C)c1ccc(OCCOc2c(Cl)cccc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-16(2)17-7-9-19(10-8-17)27-11-12-28-21-18(5-4-6-20(21)22)13-25-26-14-23-24-15-26/h4-10,13-16H,3,11-12H2,1-2H3/b25-13+
InChIKeyAWJLQVPEBFEQOL-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 134138039) is (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is CCC(C)c1ccc(OCCOc2c(Cl)cccc2/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is AWJLQVPEBFEQOL-DHRITJCHSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-16(2)17-7-9-19(10-8-17)27-11-12-28-21-18(5-4-6-20(21)22)13-25-26-14-23-24-15-26/h4-10,13-16H,3,11-12H2,1-2H3/b25-13+.
What are the key properties of (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-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]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 134138039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).