2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine

C18H15FN8 — CID 143662489

IUPAC2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
SMILES[H]/N=C(/C(F)c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nccn/c1=N\[H]
InChIInChI=1S/C18H15FN8/c1-26-10-14(9-25-26)13-7-12-6-11(2-3-15(12)23-8-13)16(19)17(20)27-18(21)22-4-5-24-27/h2-10,16,20-21H,1H3/b20-17-,21-18+
InChIKeyNPBHSDGSNZHMDD-WPDZNWIASA-N
MW362.37 g/mol
LogP2.24
Rot. Bonds3

About 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine

2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine (PubChem CID 143662489) has the molecular formula C18H15FN8 and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine.

Molecular Properties

Compound Name2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
PubChem CID143662489
Molecular FormulaC18H15FN8
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
SMILES[H]/N=C(/C(F)c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nccn/c1=N\[H]
InChIInChI=1S/C18H15FN8/c1-26-10-14(9-25-26)13-7-12-6-11(2-3-15(12)23-8-13)16(19)17(20)27-18(21)22-4-5-24-27/h2-10,16,20-21H,1H3/b20-17-,21-18+
InChIKeyNPBHSDGSNZHMDD-WPDZNWIASA-N
XLogP2.24
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-6-methylpyridazin-3-imine
CID 143662458
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 67411526
(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methanone
CID 71554991
2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-6-methylpyridazin-3-imine
CID 70665637
(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622894
3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
CID 59320279
3-(1-ethylpyrazol-4-yl)-6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 59320405
[4-[1-(2-fluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]phenyl]methanamine
CID 143662647
6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine
CID 143662517

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine?
The IUPAC name of 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine (CID 143662489) is 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine.
What is the SMILES notation for 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine?
The canonical SMILES for 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine is [H]/N=C(/C(F)c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nccn/c1=N\[H].
What is the InChIKey of 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine?
The InChIKey is NPBHSDGSNZHMDD-WPDZNWIASA-N. The full InChI is InChI=1S/C18H15FN8/c1-26-10-14(9-25-26)13-7-12-6-11(2-3-15(12)23-8-13)16(19)17(20)27-18(21)22-4-5-24-27/h2-10,16,20-21H,1H3/b20-17-,21-18+.
What are the key properties of 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine?
2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine has a molecular weight of 362.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine is sourced from PubChem (CID 143662489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).