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

C18H18N4O2 — CID 5349484

IUPAC(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-15-2-6-17(7-3-15)23-10-11-24-18-8-4-16(5-9-18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3/b21-12+
InChIKeyCBESTUPXMJQIMH-CIAFOILYSA-N
MW322.37 g/mol
LogP2.93
Rot. Bonds7

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

(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349484) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349484
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-15-2-6-17(7-3-15)23-10-11-24-18-8-4-16(5-9-18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3/b21-12+
InChIKeyCBESTUPXMJQIMH-CIAFOILYSA-N
XLogP2.93
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.93
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

1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4588455
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
N-(4-methylphenyl)-2-[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetamide
CID 126014186
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
(E)-1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339842
(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339660
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
CID 177387714
(E)-1-[4-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858839
(Z)-1-[4-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415389
(E)-1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6864581

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5349484) is (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is CBESTUPXMJQIMH-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-15-2-6-17(7-3-15)23-10-11-24-18-8-4-16(5-9-18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3/b21-12+.
What are the key properties of (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 322.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).