methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

C20H17ClN4O6 — CID 68813214

IUPACmethyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCOC(=O)c1nn(-c2cc(NC(C)=O)ccc2O)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O6/c1-11(26)22-14-7-8-16(27)15(9-14)25-20(30)24(10-12-3-5-13(21)6-4-12)18(28)17(23-25)19(29)31-2/h3-9,27H,10H2,1-2H3,(H,22,26)
InChIKeySUHNYNFRUVNFII-UHFFFAOYSA-N
MW444.83 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 68813214) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID68813214
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Namemethyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCOC(=O)c1nn(-c2cc(NC(C)=O)ccc2O)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O6/c1-11(26)22-14-7-8-16(27)15(9-14)25-20(30)24(10-12-3-5-13(21)6-4-12)18(28)17(23-25)19(29)31-2/h3-9,27H,10H2,1-2H3,(H,22,26)
InChIKeySUHNYNFRUVNFII-UHFFFAOYSA-N
XLogP1.55
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate with MolForge

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Related Compounds

N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139857
6-bromo-4-[(4-chlorophenyl)methyl]-2-(2-hydroxyphenyl)-1,2,4-triazine-3,5-dione
CID 68698829
N-[3-[6-methoxy-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139847
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134
N-[3-[4-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107438
dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 177492677
N-[3-[6-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107086
methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate
CID 25106809
N-[3-[6-methyl-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106994
2-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835780
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003850
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106131

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 68813214) is methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is COC(=O)c1nn(-c2cc(NC(C)=O)ccc2O)c(=O)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is SUHNYNFRUVNFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c1-11(26)22-14-7-8-16(27)15(9-14)25-20(30)24(10-12-3-5-13(21)6-4-12)18(28)17(23-25)19(29)31-2/h3-9,27H,10H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 444.83 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 68813214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).