ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate

C18H17N5O2 — CID 112961606

IUPACethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-2-25-17(24)13-8-10-15(11-9-13)21-18-22-16(12-19-23-18)20-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21,22,23)
InChIKeyTVOMNFVICNLMLM-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate (PubChem CID 112961606) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
PubChem CID112961606
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Nameethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-2-25-17(24)13-8-10-15(11-9-13)21-18-22-16(12-19-23-18)20-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21,22,23)
InChIKeyTVOMNFVICNLMLM-UHFFFAOYSA-N
XLogP3.54
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
ethyl 4-[[5-(2-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate (CID 112961606) is ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate?
The InChIKey is TVOMNFVICNLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-25-17(24)13-8-10-15(11-9-13)21-18-22-16(12-19-23-18)20-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate?
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate has a molecular weight of 335.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate is sourced from PubChem (CID 112961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).