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

C25H21ClN4O3 — CID 46004399

IUPAC4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O3/c1-17(19-10-4-2-5-11-19)27-23(31)22-24(32)29(16-18-9-8-12-20(26)15-18)25(33)30(28-22)21-13-6-3-7-14-21/h2-15,17H,16H2,1H3,(H,27,31)
InChIKeyVLZBKVFGVXIZOR-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.59
Rot. Bonds6

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

4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46004399) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46004399
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O3/c1-17(19-10-4-2-5-11-19)27-23(31)22-24(32)29(16-18-9-8-12-20(26)15-18)25(33)30(28-22)21-13-6-3-7-14-21/h2-15,17H,16H2,1H3,(H,27,31)
InChIKeyVLZBKVFGVXIZOR-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46004399) is 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is CC(NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)c1ccccc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is VLZBKVFGVXIZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-17(19-10-4-2-5-11-19)27-23(31)22-24(32)29(16-18-9-8-12-20(26)15-18)25(33)30(28-22)21-13-6-3-7-14-21/h2-15,17H,16H2,1H3,(H,27,31).
What are the key properties of 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).