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

C20H21N5O3 — CID 112967490

IUPACethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3OCC)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-27-17-8-6-5-7-16(17)23-18-13-21-25-20(24-18)22-15-11-9-14(10-12-15)19(26)28-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyYOHQRPOAURBZJX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.93
Rot. Bonds8

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

ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112967490) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112967490
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3OCC)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-3-27-17-8-6-5-7-16(17)23-18-13-21-25-20(24-18)22-15-11-9-14(10-12-15)19(26)28-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyYOHQRPOAURBZJX-UHFFFAOYSA-N
XLogP3.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968026
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965281
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
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
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112967490) is ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(Nc3ccccc3OCC)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is YOHQRPOAURBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-27-17-8-6-5-7-16(17)23-18-13-21-25-20(24-18)22-15-11-9-14(10-12-15)19(26)28-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112967490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).