methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate

C17H14FN5O2 — CID 112965647

IUPACmethyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H14FN5O2/c1-25-16(24)11-3-2-4-14(9-11)20-15-10-19-23-17(22-15)21-13-7-5-12(18)6-8-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyHEYXRNKRYQDDGJ-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate

methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112965647) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112965647
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H14FN5O2/c1-25-16(24)11-3-2-4-14(9-11)20-15-10-19-23-17(22-15)21-13-7-5-12(18)6-8-13/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyHEYXRNKRYQDDGJ-UHFFFAOYSA-N
XLogP3.28
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112965647) is methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is HEYXRNKRYQDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-25-16(24)11-3-2-4-14(9-11)20-15-10-19-23-17(22-15)21-13-7-5-12(18)6-8-13/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 339.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112965647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).