N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine

C12H11ClFN5 — CID 155220137

IUPACN-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C)c2n1
InChIInChI=1S/C12H11ClFN5/c1-7-5-16-19-11(7)17-10(18-12(19)13)9(6-15-3)4-8(2)14/h4-6H,3H2,1-2H3/b8-4+,9-6+
InChIKeyYLVYSNILSYBFDT-HNJDCKIISA-N
MW279.71 g/mol
LogP3.00
Rot. Bonds3

About N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine

N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine (PubChem CID 155220137) has the molecular formula C12H11ClFN5 and a molecular weight of 279.71 g/mol. Its IUPAC name is N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
PubChem CID155220137
Molecular FormulaC12H11ClFN5
Molecular Weight279.71 g/mol
Exact Mass279.07
IUPAC NameN-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C)c2n1
InChIInChI=1S/C12H11ClFN5/c1-7-5-16-19-11(7)17-10(18-12(19)13)9(6-15-3)4-8(2)14/h4-6H,3H2,1-2H3/b8-4+,9-6+
InChIKeyYLVYSNILSYBFDT-HNJDCKIISA-N
XLogP3.00
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine (CID 155220137) is N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C)c2n1.
What is the InChIKey of N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The InChIKey is YLVYSNILSYBFDT-HNJDCKIISA-N. The full InChI is InChI=1S/C12H11ClFN5/c1-7-5-16-19-11(7)17-10(18-12(19)13)9(6-15-3)4-8(2)14/h4-6H,3H2,1-2H3/b8-4+,9-6+.
What are the key properties of N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine has a molecular weight of 279.71 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-(4-chloro-8-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine is sourced from PubChem (CID 155220137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).