(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C18H16Cl2N4O2 — CID 134146136

IUPAC(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-13-2-4-16(5-3-13)25-6-7-26-18-14(8-15(19)9-17(18)20)10-23-24-11-21-22-12-24/h2-5,8-12H,6-7H2,1H3/b23-10+
InChIKeyUZKOULFEQJAFPZ-AUEPDCJTSA-N
MW391.26 g/mol
LogP4.23
Rot. Bonds7

About (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 134146136) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID134146136
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-13-2-4-16(5-3-13)25-6-7-26-18-14(8-15(19)9-17(18)20)10-23-24-11-21-22-12-24/h2-5,8-12H,6-7H2,1H3/b23-10+
InChIKeyUZKOULFEQJAFPZ-AUEPDCJTSA-N
XLogP4.23
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.23
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-[(1E)-(3,5-dichloro-2-methoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine
CID 6939260
N-{4-[(2-chlorobenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 5349932
N-{(E)-[2-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6894661
PqsR/LasR-IN-2
CID 5344958
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
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 134138039
N-(2-{2-[2-(4-methylphenoxy)ethoxy]ethoxy}benzylidene)-4H-1,2,4-triazol-4-amine
CID 5652893
N-[(E)-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5341975
(Z)-1-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5507720
N-[(E)-{5-chloro-2-[(4-fluorobenzyl)oxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 6858864
N-[(E)-{3-chloro-4-[(2-fluorobenzyl)oxy]-5-methoxyphenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 6859917

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 134146136) is (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is UZKOULFEQJAFPZ-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-13-2-4-16(5-3-13)25-6-7-26-18-14(8-15(19)9-17(18)20)10-23-24-11-21-22-12-24/h2-5,8-12H,6-7H2,1H3/b23-10+.
What are the key properties of (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 391.26 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 134146136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).