methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate

C20H18N4O4 — CID 51345629

IUPACmethyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2ncc(-c3ccc(C)cc3)nc2=O)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-5-14(6-4-13)17-11-21-24(20(27)23-17)12-18(25)22-16-9-7-15(8-10-16)19(26)28-2/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyBGPZTAYFFZVTFK-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate (PubChem CID 51345629) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate
PubChem CID51345629
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2ncc(-c3ccc(C)cc3)nc2=O)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-5-14(6-4-13)17-11-21-24(20(27)23-17)12-18(25)22-16-9-7-15(8-10-16)19(26)28-2/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyBGPZTAYFFZVTFK-UHFFFAOYSA-N
XLogP2.04
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetamide
CID 50752351
N-(3,4-dimethylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]acetamide
CID 51345676
N-(4-ethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048275
2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 51345679
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetamide
CID 53048341
methyl 4-[[2-(1-oxophthalazin-2-yl)acetyl]amino]benzoate
CID 27687032
2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50752386
N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]acetamide
CID 51345662
N-(3-ethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048273
methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7672095
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 7664191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate (CID 51345629) is methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2ncc(-c3ccc(C)cc3)nc2=O)cc1.
What is the InChIKey of methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate?
The InChIKey is BGPZTAYFFZVTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-3-5-14(6-4-13)17-11-21-24(20(27)23-17)12-18(25)22-16-9-7-15(8-10-16)19(26)28-2/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 51345629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).