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

C19H19N5O2 — CID 112962552

IUPACethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(N(C)c2ccccc2)n1
InChIInChI=1S/C19H19N5O2/c1-3-26-18(25)15-11-7-8-12-16(15)21-17-13-20-23-19(22-17)24(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyXWITXUMHOJMKAE-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.56
Rot. Bonds6

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

ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112962552) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112962552
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(N(C)c2ccccc2)n1
InChIInChI=1S/C19H19N5O2/c1-3-26-18(25)15-11-7-8-12-16(15)21-17-13-20-23-19(22-17)24(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,22,23)
InChIKeyXWITXUMHOJMKAE-UHFFFAOYSA-N
XLogP3.56
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-methyl-5-N-(2-methylphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961740
ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[6-[methyl(phenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127291
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
5-N-(2,4-dimethylphenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962462
ethyl 2-[[5-(1-phenylethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112949030
ethyl 2-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
CID 113051086
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112962552) is ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnnc(N(C)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is XWITXUMHOJMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-26-18(25)15-11-7-8-12-16(15)21-17-13-20-23-19(22-17)24(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).