2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C11H11ClN4O2 — CID 135457674

IUPAC2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)cc(Cl)c1O
InChIInChI=1S/C11H11ClN4O2/c1-2-18-10-4-8(3-9(12)11(10)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+
InChIKeyWYAHQQOGVLAJBO-PJQLUOCWSA-N
MW266.69 g/mol
LogP1.92
Rot. Bonds4

About 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135457674) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135457674
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)cc(Cl)c1O
InChIInChI=1S/C11H11ClN4O2/c1-2-18-10-4-8(3-9(12)11(10)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+
InChIKeyWYAHQQOGVLAJBO-PJQLUOCWSA-N
XLogP1.92
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3914435
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
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
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
(Z)-1-(5-chloro-2-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6090043
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136845519
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
(E)-1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6864581
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135457674) is 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is WYAHQQOGVLAJBO-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-2-18-10-4-8(3-9(12)11(10)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+.
What are the key properties of 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 266.69 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135457674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).