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

C19H20N4O3 — CID 4588455

IUPAC1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(C=Nn2cnnc2)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C19H20N4O3/c1-15-3-6-17(7-4-15)25-9-10-26-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3
InChIKeyNFDRTGUAYQPGCR-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.94
Rot. Bonds8

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

1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 4588455) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID4588455
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(C=Nn2cnnc2)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C19H20N4O3/c1-15-3-6-17(7-4-15)25-9-10-26-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3
InChIKeyNFDRTGUAYQPGCR-UHFFFAOYSA-N
XLogP2.94
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.94
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

1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349484
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
CID 5344281
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
(E)-1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6864581
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7698050
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 4588455) is 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(C=Nn2cnnc2)ccc1OCCOc1ccc(C)cc1.
What is the InChIKey of 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is NFDRTGUAYQPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-15-3-6-17(7-4-15)25-9-10-26-18-8-5-16(11-19(18)24-2)12-22-23-13-20-21-14-23/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 352.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 4588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).