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

C11H9ClF3N5O — CID 46207253

IUPAC(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C11H9ClF3N5O/c1-2-21-19-10(20-6-16-5-18-20)9-8(12)3-7(4-17-9)11(13,14)15/h3-6H,2H2,1H3/b19-10+
InChIKeyTUHXFOJHXGAKPI-VXLYETTFSA-N
MW319.67 g/mol
LogP2.59
Rot. Bonds3

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

(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine (PubChem CID 46207253) has the molecular formula C11H9ClF3N5O and a molecular weight of 319.67 g/mol. Its IUPAC name is (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
PubChem CID46207253
Molecular FormulaC11H9ClF3N5O
Molecular Weight319.67 g/mol
Exact Mass319.04
IUPAC Name(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCCO/N=C(\c1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C11H9ClF3N5O/c1-2-21-19-10(20-6-16-5-18-20)9-8(12)3-7(4-17-9)11(13,14)15/h3-6H,2H2,1H3/b19-10+
InChIKeyTUHXFOJHXGAKPI-VXLYETTFSA-N
XLogP2.59
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.59
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)-N-ethoxy-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)methanimine
CID 46207255
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
CID 75148243
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 131736890
N-[(2Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 118071504
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide
CID 150869454
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
3-chloro-N-[(2-methyltriazol-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138023481
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
(NE)-N-[1,2,4-triazol-1-yl-[4-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
CID 135894339
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine (CID 46207253) is (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine is CCO/N=C(\c1ncc(C(F)(F)F)cc1Cl)n1cncn1.
What is the InChIKey of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is TUHXFOJHXGAKPI-VXLYETTFSA-N. The full InChI is InChI=1S/C11H9ClF3N5O/c1-2-21-19-10(20-6-16-5-18-20)9-8(12)3-7(4-17-9)11(13,14)15/h3-6H,2H2,1H3/b19-10+.
What are the key properties of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine?
(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 319.67 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 46207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).