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

C18H18N4O2 — CID 6858398

IUPAC(E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H18N4O2/c1-14-3-5-15(6-4-14)11-24-17-8-7-16(9-18(17)23-2)10-21-22-12-19-20-13-22/h3-10,12-13H,11H2,1-2H3/b21-10+
InChIKeyMHWBEAKNLVAWFJ-UFFVCSGVSA-N
MW322.37 g/mol
LogP3.06
Rot. Bonds6

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

(E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858398) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858398
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H18N4O2/c1-14-3-5-15(6-4-14)11-24-17-8-7-16(9-18(17)23-2)10-21-22-12-19-20-13-22/h3-10,12-13H,11H2,1-2H3/b21-10+
InChIKeyMHWBEAKNLVAWFJ-UFFVCSGVSA-N
XLogP3.06
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858398) is (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MHWBEAKNLVAWFJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14-3-5-15(6-4-14)11-24-17-8-7-16(9-18(17)23-2)10-21-22-12-19-20-13-22/h3-10,12-13H,11H2,1-2H3/b21-10+.
What are the key properties of (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 322.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).