N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C25H21ClN4O3 — CID 46004913

IUPACN-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C25H21ClN4O3/c1-17-11-13-20(14-12-17)30-25(33)29(16-19-9-5-6-10-21(19)26)24(32)22(28-30)23(31)27-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31)
InChIKeyIUYBMYJCODCGQQ-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.33
Rot. Bonds6

About N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004913) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004913
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC NameN-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C25H21ClN4O3/c1-17-11-13-20(14-12-17)30-25(33)29(16-19-9-5-6-10-21(19)26)24(32)22(28-30)23(31)27-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31)
InChIKeyIUYBMYJCODCGQQ-UHFFFAOYSA-N
XLogP3.33
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004913) is N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1.
What is the InChIKey of N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is IUYBMYJCODCGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-17-11-13-20(14-12-17)30-25(33)29(16-19-9-5-6-10-21(19)26)24(32)22(28-30)23(31)27-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,27,31).
What are the key properties of N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).