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

C19H19N5O3 — CID 112967449

IUPACethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C19H19N5O3/c1-3-27-18(25)15-6-4-5-7-16(15)22-17-12-20-24-19(23-17)21-13-8-10-14(26-2)11-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyYCBHDVWMBUBRIK-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.54
Rot. Bonds7

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

ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112967449) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112967449
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Nameethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C19H19N5O3/c1-3-27-18(25)15-6-4-5-7-16(15)22-17-12-20-24-19(23-17)21-13-8-10-14(26-2)11-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyYCBHDVWMBUBRIK-UHFFFAOYSA-N
XLogP3.54
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112964819
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968026
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938878
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112967449) is ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is YCBHDVWMBUBRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-3-27-18(25)15-6-4-5-7-16(15)22-17-12-20-24-19(23-17)21-13-8-10-14(26-2)11-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate?
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112967449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).