(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine

C16H21N5O — CID 46207314

IUPAC(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1cccc(/C=C/C(C)(C)C)n1)n1cncn1
InChIInChI=1S/C16H21N5O/c1-5-22-20-15(21-12-17-11-18-21)14-8-6-7-13(19-14)9-10-16(2,3)4/h6-12H,5H2,1-4H3/b10-9+,20-15+
InChIKeyZWGSAVGJNPMFFT-IJUUUJHDSA-N
MW299.38 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine

(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine (PubChem CID 46207314) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
PubChem CID46207314
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1cccc(/C=C/C(C)(C)C)n1)n1cncn1
InChIInChI=1S/C16H21N5O/c1-5-22-20-15(21-12-17-11-18-21)14-8-6-7-13(19-14)9-10-16(2,3)4/h6-12H,5H2,1-4H3/b10-9+,20-15+
InChIKeyZWGSAVGJNPMFFT-IJUUUJHDSA-N
XLogP2.98
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine (CID 46207314) is (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine is CCO/N=C(\c1cccc(/C=C/C(C)(C)C)n1)n1cncn1.
What is the InChIKey of (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is ZWGSAVGJNPMFFT-IJUUUJHDSA-N. The full InChI is InChI=1S/C16H21N5O/c1-5-22-20-15(21-12-17-11-18-21)14-8-6-7-13(19-14)9-10-16(2,3)4/h6-12H,5H2,1-4H3/b10-9+,20-15+.
What are the key properties of (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 299.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 46207314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).