2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one

C18H14FN5O — CID 118588816

IUPAC2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one
SMILESCc1ncc(C)n2nc(/C=C/c3cc(=O)c4ccc(F)cc4[nH]3)nc12
InChIInChI=1S/C18H14FN5O/c1-10-9-20-11(2)18-22-17(23-24(10)18)6-4-13-8-16(25)14-5-3-12(19)7-15(14)21-13/h3-9H,1-2H3,(H,21,25)/b6-4+
InChIKeyUJTSJYHQPPYJPJ-GQCTYLIASA-N
MW335.34 g/mol
LogP2.89
Rot. Bonds2

About 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one

2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one (PubChem CID 118588816) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one
PubChem CID118588816
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one
SMILESCc1ncc(C)n2nc(/C=C/c3cc(=O)c4ccc(F)cc4[nH]3)nc12
InChIInChI=1S/C18H14FN5O/c1-10-9-20-11(2)18-22-17(23-24(10)18)6-4-13-8-16(25)14-5-3-12(19)7-15(14)21-13/h3-9H,1-2H3,(H,21,25)/b6-4+
InChIKeyUJTSJYHQPPYJPJ-GQCTYLIASA-N
XLogP2.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one (CID 118588816) is 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one is Cc1ncc(C)n2nc(/C=C/c3cc(=O)c4ccc(F)cc4[nH]3)nc12.
What is the InChIKey of 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one?
The InChIKey is UJTSJYHQPPYJPJ-GQCTYLIASA-N. The full InChI is InChI=1S/C18H14FN5O/c1-10-9-20-11(2)18-22-17(23-24(10)18)6-4-13-8-16(25)14-5-3-12(19)7-15(14)21-13/h3-9H,1-2H3,(H,21,25)/b6-4+.
What are the key properties of 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one?
2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one has a molecular weight of 335.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-7-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 118588816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).