(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C22H20N4O2 — CID 5349937

IUPAC(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C22H20N4O2/c1-2-27-22-12-17(13-25-26-15-23-24-16-26)10-11-21(22)28-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-13,15-16H,2,14H2,1H3/b25-13+
InChIKeyOIJIYLBMUJXTII-DHRITJCHSA-N
MW372.43 g/mol
LogP4.29
Rot. Bonds7

About (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349937) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349937
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C22H20N4O2/c1-2-27-22-12-17(13-25-26-15-23-24-16-26)10-11-21(22)28-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-13,15-16H,2,14H2,1H3/b25-13+
InChIKeyOIJIYLBMUJXTII-DHRITJCHSA-N
XLogP4.29
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.29
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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5349937) is (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is CCOc1cc(/C=N/n2cnnc2)ccc1OCc1cccc2ccccc12.
What is the InChIKey of (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is OIJIYLBMUJXTII-DHRITJCHSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-27-22-12-17(13-25-26-15-23-24-16-26)10-11-21(22)28-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-13,15-16H,2,14H2,1H3/b25-13+.
What are the key properties of (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 372.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).