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

C18H18N4O3 — CID 6897840

IUPAC(E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1
InChIInChI=1S/C18H18N4O3/c1-23-16-5-3-7-18(11-16)25-9-8-24-17-6-2-4-15(10-17)12-21-22-13-19-20-14-22/h2-7,10-14H,8-9H2,1H3/b21-12+
InChIKeyQPKPUHZRQCMNLP-CIAFOILYSA-N
MW338.37 g/mol
LogP2.63
Rot. Bonds8

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

(E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6897840) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6897840
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1
InChIInChI=1S/C18H18N4O3/c1-23-16-5-3-7-18(11-16)25-9-8-24-17-6-2-4-15(10-17)12-21-22-13-19-20-14-22/h2-7,10-14H,8-9H2,1H3/b21-12+
InChIKeyQPKPUHZRQCMNLP-CIAFOILYSA-N
XLogP2.63
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-[3-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5343621
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
1-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349808
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
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
(NE)-N-[(4-Ethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858418
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858836
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
N-[(2,7-diethoxy-1-naphthyl)methylene]-4H-1,2,4-triazol-4-amine
CID 6858395
N-[(E)-(2,4-dimethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5331185
1,2,4-Triazole, 4-(3,4,5-trimethoxybenzylidenamino)-
CID 5332250
N-{(E)-[4-(benzyloxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5334893

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6897840) is (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1.
What is the InChIKey of (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is QPKPUHZRQCMNLP-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-23-16-5-3-7-18(11-16)25-9-8-24-17-6-2-4-15(10-17)12-21-22-13-19-20-14-22/h2-7,10-14H,8-9H2,1H3/b21-12+.
What are the key properties of (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 338.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6897840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).