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

C18H17N5O3 — CID 112967408

IUPACmethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-25-13-9-7-12(8-10-13)20-18-22-16(11-19-23-18)21-15-6-4-3-5-14(15)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyHYSSHTSFEZODGK-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.15
Rot. Bonds6

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

methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112967408) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112967408
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-25-13-9-7-12(8-10-13)20-18-22-16(11-19-23-18)21-15-6-4-3-5-14(15)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyHYSSHTSFEZODGK-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 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112967408) is methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is HYSSHTSFEZODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-13-9-7-12(8-10-13)20-18-22-16(11-19-23-18)21-15-6-4-3-5-14(15)17(24)26-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[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 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112967408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).