1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C19H19ClN4O3 — CID 3914435

IUPAC1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(C=Nn2cnnc2)cc(Cl)c1OCCOc1ccccc1
InChIInChI=1S/C19H19ClN4O3/c1-2-25-18-11-15(12-23-24-13-21-22-14-24)10-17(20)19(18)27-9-8-26-16-6-4-3-5-7-16/h3-7,10-14H,2,8-9H2,1H3
InChIKeyFYQXFISSEGHYJI-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.67
Rot. Bonds9

About 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3914435) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3914435
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(C=Nn2cnnc2)cc(Cl)c1OCCOc1ccccc1
InChIInChI=1S/C19H19ClN4O3/c1-2-25-18-11-15(12-23-24-13-21-22-14-24)10-17(20)19(18)27-9-8-26-16-6-4-3-5-7-16/h3-7,10-14H,2,8-9H2,1H3
InChIKeyFYQXFISSEGHYJI-UHFFFAOYSA-N
XLogP3.67
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.67
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

(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
(Z)-1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381459
2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135457674
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
(E)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6860105
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5398171
N-[[3-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22686275
(NE)-N-[[3-chloro-5-ethoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 42206329
N-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 22684998
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 3914435) is 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is CCOc1cc(C=Nn2cnnc2)cc(Cl)c1OCCOc1ccccc1.
What is the InChIKey of 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FYQXFISSEGHYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-2-25-18-11-15(12-23-24-13-21-22-14-24)10-17(20)19(18)27-9-8-26-16-6-4-3-5-7-16/h3-7,10-14H,2,8-9H2,1H3.
What are the key properties of 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 386.84 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3914435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).