(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine

C13H14N4O2 — CID 56642820

IUPAC(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESC=CCOc1ccc(/C=N/n2cncn2)cc1OC
InChIInChI=1S/C13H14N4O2/c1-3-6-19-12-5-4-11(7-13(12)18-2)8-15-17-10-14-9-16-17/h3-5,7-10H,1,6H2,2H3/b15-8+
InChIKeyVFWZHMBQZUOQHR-OVCLIPMQSA-N
MW258.28 g/mol
LogP1.73
Rot. Bonds6

About (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine

(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine (PubChem CID 56642820) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
PubChem CID56642820
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESC=CCOc1ccc(/C=N/n2cncn2)cc1OC
InChIInChI=1S/C13H14N4O2/c1-3-6-19-12-5-4-11(7-13(12)18-2)8-15-17-10-14-9-16-17/h3-5,7-10H,1,6H2,2H3/b15-8+
InChIKeyVFWZHMBQZUOQHR-OVCLIPMQSA-N
XLogP1.73
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine (CID 56642820) is (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine is C=CCOc1ccc(/C=N/n2cncn2)cc1OC.
What is the InChIKey of (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is VFWZHMBQZUOQHR-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-3-6-19-12-5-4-11(7-13(12)18-2)8-15-17-10-14-9-16-17/h3-5,7-10H,1,6H2,2H3/b15-8+.
What are the key properties of (E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
(E)-1-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 258.28 g/mol, XLogP of 1.73, 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-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 56642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).