(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C12H12N4O — CID 172920566

IUPAC(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=C(OC)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C12H12N4O/c1-10(17-2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-9H,1H2,2H3/b15-7+
InChIKeyBXBSHUQPHPPVOE-VIZOYTHASA-N
MW228.25 g/mol
LogP1.78
Rot. Bonds4

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

(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 172920566) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID172920566
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=C(OC)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C12H12N4O/c1-10(17-2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-9H,1H2,2H3/b15-7+
InChIKeyBXBSHUQPHPPVOE-VIZOYTHASA-N
XLogP1.78
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 172920566) is (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is C=C(OC)c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is BXBSHUQPHPPVOE-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12N4O/c1-10(17-2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-9H,1H2,2H3/b15-7+.
What are the key properties of (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 228.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1-methoxyethenyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 172920566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).