(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine

C12H12F3N5O — CID 46207255

IUPAC(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1ncc(C(F)(F)F)cc1C)n1cncn1
InChIInChI=1S/C12H12F3N5O/c1-3-21-19-11(20-7-16-6-18-20)10-8(2)4-9(5-17-10)12(13,14)15/h4-7H,3H2,1-2H3/b19-11+
InChIKeyZUEJALICMBJEOI-YBFXNURJSA-N
MW299.26 g/mol
LogP2.25
Rot. Bonds3

About (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine

(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine (PubChem CID 46207255) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine
PubChem CID46207255
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1ncc(C(F)(F)F)cc1C)n1cncn1
InChIInChI=1S/C12H12F3N5O/c1-3-21-19-11(20-7-16-6-18-20)10-8(2)4-9(5-17-10)12(13,14)15/h4-7H,3H2,1-2H3/b19-11+
InChIKeyZUEJALICMBJEOI-YBFXNURJSA-N
XLogP2.25
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.25
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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Related Compounds

(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
CID 46207253
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
CID 75148243
(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 135894339
(E)-1-[6-[(E)-3,3-dimethylbut-1-enyl]-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
CID 46207314
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
N-[(2Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 118071504
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 131736890
ethyl 3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134664348
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 175955178
ethyl 4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]butanoate
CID 68841546
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine (CID 46207255) is (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine is CCO/N=C(\c1ncc(C(F)(F)F)cc1C)n1cncn1.
What is the InChIKey of (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is ZUEJALICMBJEOI-YBFXNURJSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-3-21-19-11(20-7-16-6-18-20)10-8(2)4-9(5-17-10)12(13,14)15/h4-7H,3H2,1-2H3/b19-11+.
What are the key properties of (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine?
(E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 299.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 46207255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).