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

C21H21N5O2 — CID 112962832

IUPACethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20(27)16-9-11-17(12-10-16)23-21-24-19(14-22-25-21)26-13-5-7-15-6-3-4-8-18(15)26/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,23,24,25)
InChIKeyKQCWIQASHLXQSH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.88
Rot. Bonds5

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

ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112962832) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112962832
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nameethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nncc(N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20(27)16-9-11-17(12-10-16)23-21-24-19(14-22-25-21)26-13-5-7-15-6-3-4-8-18(15)26/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,23,24,25)
InChIKeyKQCWIQASHLXQSH-UHFFFAOYSA-N
XLogP3.88
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(4-tert-butylphenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-amine
CID 112962778
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956946
N-(4-bromo-3-methylphenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-amine
CID 112962828
N-(4-tert-butylphenyl)-5-(2,3-dihydroindol-1-yl)-1,2,4-triazin-3-amine
CID 112962579
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-5-methylphenyl)-1,2,4-triazin-3-amine
CID 112962799
N-(2-bromo-4-methylphenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-amine
CID 112962826
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
4-[[5-(2,3-dihydroindol-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112962656
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-3-amine
CID 112959687
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
CID 112941946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (CID 112962832) is ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nncc(N3CCCc4ccccc43)n2)cc1.
What is the InChIKey of ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is KQCWIQASHLXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-28-20(27)16-9-11-17(12-10-16)23-21-24-19(14-22-25-21)26-13-5-7-15-6-3-4-8-18(15)26/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112962832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).