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

C18H17N5O3 — CID 112967409

IUPACmethyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C18H17N5O3/c1-25-15-8-6-13(7-9-15)21-18-22-16(11-19-23-18)20-14-5-3-4-12(10-14)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyGQXYCPSJLMHTCW-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.15
Rot. Bonds6

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

methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112967409) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112967409
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C18H17N5O3/c1-25-15-8-6-13(7-9-15)21-18-22-16(11-19-23-18)20-14-5-3-4-12(10-14)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyGQXYCPSJLMHTCW-UHFFFAOYSA-N
XLogP3.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
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
N-[3-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112967341
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112967409) is methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3ccc(OC)cc3)n2)c1.
What is the InChIKey of methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is GQXYCPSJLMHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-15-8-6-13(7-9-15)21-18-22-16(11-19-23-18)20-14-5-3-4-12(10-14)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 351.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112967409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).