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

C15H19N5O3 — CID 112943452

IUPACethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(NCCOC)n2)cc1
InChIInChI=1S/C15H19N5O3/c1-3-23-14(21)11-4-6-12(7-5-11)18-15-19-13(10-17-20-15)16-8-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,19,20)
InChIKeyOMCKXSUOZWDHIW-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.85
Rot. Bonds8

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

ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112943452) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112943452
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Nameethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(NCCOC)n2)cc1
InChIInChI=1S/C15H19N5O3/c1-3-23-14(21)11-4-6-12(7-5-11)18-15-19-13(10-17-20-15)16-8-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,19,20)
InChIKeyOMCKXSUOZWDHIW-UHFFFAOYSA-N
XLogP1.85
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[5-(2-methoxyethylamino)-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
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
ethyl 4-[[3-(tert-butylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112959106
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112944842
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939059
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112943452) is ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(NCCOC)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is OMCKXSUOZWDHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-23-14(21)11-4-6-12(7-5-11)18-15-19-13(10-17-20-15)16-8-9-22-2/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,19,20).
What are the key properties of ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 317.35 g/mol, XLogP of 1.85, 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-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112943452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).