ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate

C20H20N4O4 — CID 135561070

IUPACethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C20H20N4O4/c1-3-28-19(26)15-6-4-5-7-16(15)21-20-22-18(25)17(23-24-20)12-13-8-10-14(27-2)11-9-13/h4-11H,3,12H2,1-2H3,(H2,21,22,24,25)
InChIKeyAUOADHCSDSVIHN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate

ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 135561070) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID135561070
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C20H20N4O4/c1-3-28-19(26)15-6-4-5-7-16(15)21-20-22-18(25)17(23-24-20)12-13-8-10-14(27-2)11-9-13/h4-11H,3,12H2,1-2H3,(H2,21,22,24,25)
InChIKeyAUOADHCSDSVIHN-UHFFFAOYSA-N
XLogP2.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779562
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
methyl 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135760934
6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
CID 136778867
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
ethyl 2-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]benzoate
CID 139608521
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
ethyl 2-[(4,6-dibenzyl-1,3,5-triazin-2-yl)amino]benzoate
CID 58090757
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate (CID 135561070) is ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is AUOADHCSDSVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-28-19(26)15-6-4-5-7-16(15)21-20-22-18(25)17(23-24-20)12-13-8-10-14(27-2)11-9-13/h4-11H,3,12H2,1-2H3,(H2,21,22,24,25).
What are the key properties of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate?
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 135561070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).