(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C19H18Cl2N4O2 — CID 6897946

IUPAC(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c(C)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-13-3-4-18(14(2)7-13)26-5-6-27-19-15(8-16(20)9-17(19)21)10-24-25-11-22-23-12-25/h3-4,7-12H,5-6H2,1-2H3/b24-10+
InChIKeyLAXYHLSGWDATRH-YSURURNPSA-N
MW405.29 g/mol
LogP4.54
Rot. Bonds7

About (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6897946) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6897946
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c(C)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-13-3-4-18(14(2)7-13)26-5-6-27-19-15(8-16(20)9-17(19)21)10-24-25-11-22-23-12-25/h3-4,7-12H,5-6H2,1-2H3/b24-10+
InChIKeyLAXYHLSGWDATRH-YSURURNPSA-N
XLogP4.54
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6897946) is (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c(C)c1.
What is the InChIKey of (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is LAXYHLSGWDATRH-YSURURNPSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-13-3-4-18(14(2)7-13)26-5-6-27-19-15(8-16(20)9-17(19)21)10-24-25-11-22-23-12-25/h3-4,7-12H,5-6H2,1-2H3/b24-10+.
What are the key properties of (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 405.29 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6897946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).