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

C19H19N5O2 — CID 112962128

IUPACethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-3-26-18(25)14-7-9-15(10-8-14)21-17-12-20-24-19(23-17)22-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyAJNWQSZRLPYCJU-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.84
Rot. Bonds6

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

ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112962128) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112962128
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cnnc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-3-26-18(25)14-7-9-15(10-8-14)21-17-12-20-24-19(23-17)22-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyAJNWQSZRLPYCJU-UHFFFAOYSA-N
XLogP3.84
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
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-ethyl-6-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964541
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
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
5-N-(4-tert-butylphenyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962070
3-N-(2,6-diethylphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961964
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112962128) is ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cnnc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is AJNWQSZRLPYCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-26-18(25)14-7-9-15(10-8-14)21-17-12-20-24-19(23-17)22-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112962128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).